(1S,5R,13R,14S,17R)-4-(prop-2-en-1-yl)-14-(pyridine-3-carbonyloxy)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),15-tetraen-10-yl pyridine-3-carboxylate

• ChemBase编号: 128538
• 分子式: C31H27N3O5
• 平均质量: 521.56318
• 单一同位素质量: 521.19507098
• SMILES: O=C(O[C@H]1C=C[C@H]2[C@@H]3N(CC[C@]42c2c(O[C@@H]14)c(OC(=O)c1cccnc1)ccc2C3)CC=C)c1cccnc1
• Canonical SMILES: C=CCN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)OC(=O)c2cccnc2)c(cc1)OC(=O)c1cccnc1
• InChI: InChI=1S/C31H27N3O5/c1-2-14-34-15-11-31-22-8-10-25(38-30(36)21-6-4-13-33-18-21)28(31)39-27-24(9-7-19(26(27)31)16-23(22)34)37-29(35)20-5-3-12-32-17-20/h2-10,12-13,17-18,22-23,25,28H,1,11,14-16H2/t22-,23+,25-,28-,31-/m0/s1
• InChIKey: BFYWWTIGNJJAHF-LTQSXOHQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R,13R,14S,17R)-4-(prop-2-en-1-yl)-14-(pyridine-3-carbonyloxy)-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-10-yl pyridine-3-carboxylate
• IUPAC传统名: (1S,5R,13R,14S,17R)-4-(prop-2-en-1-yl)-14-(pyridine-3-carbonyloxy)-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-10-yl pyridine-3-carboxylate
• 别名: Nalorphine dinicotinate

登记号

• CAS号: 3194-25-0
• PubChem SID: 162222845
• PubChem CID: 3083791; 6915720
• Chemspider ID: 2340945
• 维基百科标题: Nalorphine_dinicotinate

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.90789515
• LogD (pH = 7.4): 2.6103551
• Log P: 3.9532628
• 摩尔折射率: 144.6153 cm^3
• 极化性: 55.52826 Å^3
• 极化表面积: 90.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

药理学性质

• 法定药品分级: Rx-only