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

• ChemBase编号: 186668
• 分子式: C20H22ClN3O
• 平均质量: 355.86118
• 单一同位素质量: 355.14514002
• SMILES: N1(C(=O)Nc2cc(Cl)ccc2)[C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C
• Canonical SMILES: CN1CC[C@H]2[C@@H](C1)c1cc(C)ccc1N2C(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClN3O/c1-13-6-7-18-16(10-13)17-12-23(2)9-8-19(17)24(18)20(25)22-15-5-3-4-14(21)11-15/h3-7,10-11,17,19H,8-9,12H2,1-2H3,(H,22,25)/t17-,19-/m0/s1
• InChIKey: YOMCMCXNHFXHSG-HKUYNNGSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242578
• PubChem CID: 2317312

理论计算性质

• Acid pKa: 11.507723
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0957805
• LogD (pH = 7.4): 2.8694792
• Log P: 3.766875
• 摩尔折射率: 102.9192 cm^3
• 极化性: 38.823475 Å^3
• 极化表面积: 35.58 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

• 分类: Derivatives & analogs of Natural Compounds