(4aR,9bR)-N-cyclohexyl-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole-5-carbothioamide

• ChemBase编号: 187267
• 分子式: C20H29N3S
• 平均质量: 343.52936
• 单一同位素质量: 343.20821894
• SMILES: N1(C(=S)NC2CCCCC2)[C@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C
• Canonical SMILES: CN1CC[C@@H]2[C@@H](C1)c1cc(C)ccc1N2C(=S)NC1CCCCC1
• InChI: InChI=1S/C20H29N3S/c1-14-8-9-18-16(12-14)17-13-22(2)11-10-19(17)23(18)20(24)21-15-6-4-3-5-7-15/h8-9,12,15,17,19H,3-7,10-11,13H2,1-2H3,(H,21,24)/t17-,19+/m0/s1
• InChIKey: JDKKNZCTQZVUAU-PKOBYXMFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243177
• PubChem CID: 11870687

理论计算性质

• Acid pKa: 13.107382
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.1777643
• LogD (pH = 7.4): 2.9517694
• Log P: 3.834402
• 摩尔折射率: 105.5611 cm^3
• 极化性: 41.117455 Å^3
• 极化表面积: 18.51 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