1-cyclohexanecarbonyl-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidine

• ChemBase编号: 375933
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)C2N(C(=O)C3CCCCC3)CCC2)C1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H29N3O2/c27-22(16-7-2-1-3-8-16)26-13-6-11-21(26)23(28)25-14-12-20-18(15-25)17-9-4-5-10-19(17)24-20/h4-5,9-10,16,21,24H,1-3,6-8,11-15H2
• InChIKey: GPMKFXXTBSUWTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidine
• IUPAC传统名: 1-cyclohexanecarbonyl-2-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidine
• 别名: 2-{[1-(cyclohexylcarbonyl)pyrrolidin-2-yl]carbonyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.514227
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8211353
• LogD (pH = 7.4): 2.8211358
• Log P: 2.8211358
• 摩尔折射率: 109.4446 cm^3
• 极化性: 43.385426 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.58
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2