1-[(1S,5R,13R,14S,17R)-10,14-dihydroxy-4-methyl-8-propanoyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),15-tetraen-9-yl]propan-1-one

• ChemBase编号: 127140
• 分子式: C23H27NO5
• 平均质量: 397.46418
• 单一同位素质量: 397.18892297
• SMILES: CCC(=O)c1c2C[C@H]3N(C)CC[C@@]45[C@@H](Oc(c24)c(O)c1C(=O)CC)[C@@H](O)C=C[C@@H]35
• Canonical SMILES: CCC(=O)c1c(C(=O)CC)c2C[C@H]3N(C)CC[C@]45c2c(c1O)O[C@H]4[C@@H](O)C=C[C@@H]35
• InChI: InChI=1S/C23H27NO5/c1-4-14(25)17-11-10-13-12-6-7-16(27)22-23(12,8-9-24(13)3)19(11)21(29-22)20(28)18(17)15(26)5-2/h6-7,12-13,16,22,27-28H,4-5,8-10H2,1-3H3/t12-,13+,16-,22-,23-/m0/s1
• InChIKey: KDFWILUISXRMIK-LISRSHBKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R,13R,14S,17R)-10,14-dihydroxy-4-methyl-8-propanoyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18),15-tetraen-9-yl]propan-1-one
• IUPAC传统名: 1-[(1S,5R,13R,14S,17R)-10,14-dihydroxy-4-methyl-8-propanoyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18),15-tetraen-9-yl]propan-1-one
• 别名: Dipropanoylmorphine; Dipropionylmorphine; Dipropanoylmorphine

登记号

• CAS号: 10589-79-4
• PubChem SID: 162221462
• PubChem CID: 22295489; 165894
• Chemspider ID: 20053814
• 维基百科标题: Dipropanoylmorphine

理论计算性质

• Acid pKa: 10.493075
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.62361294
• LogD (pH = 7.4): 2.1349692
• Log P: 2.363424
• 摩尔折射率: 110.1818 cm^3
• 极化性: 41.87449 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

药理学性质

• 法定药品分级: Class (UK); Schedule I (US)