(1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-triene-10,14-diol

• ChemBase编号: 1349
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)C)Cc3c4c1c(O)cc3)CC[C@@H]2O
• Canonical SMILES: O[C@H]1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O
• InChI: InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
• InChIKey: IJVCSMSMFSCRME-KBQPJGBKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18)-triene-10,14-diol; (1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14-diol
• IUPAC传统名: dihydromorphine
• 别名: Dihydromorphine; Paramorphan; Dihydromorphine

登记号

• CAS号: 1421-28-9; 509-60-4
• PubChem SID: 46506587; 160964809
• PubChem CID: 5359421
• CHEMBL: 1500
• Chemspider ID: 4514282
• DrugBank ID: DB01565
• IUPHAR配体索引: 1616
• KEGG ID: C11782
• 维基百科标题: Dihydromorphine

理论计算性质

JChem

• Acid pKa: 10.288932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9329233
• LogD (pH = 7.4): -0.52666694
• Log P: 1.0786494
• 摩尔折射率: 79.1598 cm^3
• 极化性: 30.942667 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.26
• LOG S: -2.2
• 溶解度: 1.82e+00 g/l

分子性质

药理学性质

• 给药途径: Oral, Intravenous, Intranasally, Sublingually
• 法定药品分级: Schedule I (US)

详细说明

DrugBank - DB01565

• Drug Groups: illicit; experimental
• Description: A semisynthetic analgesic used in the study of narcotic receptors. It has abuse potential. [PubChem]
• Indication: Dihydromorphine is an opioid analgesic used for moderate to severe pain relief.
• External Links: Wikipedia