(4aS,9bR)-5-cyclopentanecarbonyl-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole hydrochloride

• ChemBase编号: 187083
• 分子式: C19H27ClN2O
• 平均质量: 334.88348
• 单一同位素质量: 334.18119117
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)C1CCCC1.Cl
• Canonical SMILES: CN1CC[C@H]2[C@@H](C1)c1cc(C)ccc1N2C(=O)C1CCCC1.Cl
• InChI: InChI=1S/C19H26N2O.ClH/c1-13-7-8-17-15(11-13)16-12-20(2)10-9-18(16)21(17)19(22)14-5-3-4-6-14;/h7-8,11,14,16,18H,3-6,9-10,12H2,1-2H3;1H/t16-,18-;/m0./s1
• InChIKey: XPYSKLPXDIGRKN-AKXYIILFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,9bR)-5-cyclopentanecarbonyl-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole hydrochloride
• IUPAC传统名: (4aS,9bR)-5-cyclopentanecarbonyl-2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indole hydrochloride

登记号

• PubChem SID: 164242993
• PubChem CID: 52993501

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.22163591
• LogD (pH = 7.4): 1.9942273
• Log P: 2.924065
• 摩尔折射率: 89.5838 cm^3
• 极化性: 34.73378 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds