(1R,5S,6S)-3-cyclopentyl-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 768929
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)C1CCCC1)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)C1CCCC1)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H27N3O/c26-22(21-17-11-25(12-18(17)21)14-5-1-2-6-14)24-10-9-16-15-7-3-4-8-19(15)23-20(16)13-24/h3-4,7-8,14,17-18,21,23H,1-2,5-6,9-13H2/t17-,18+,21+
• InChIKey: RIADSSBNGTZUPL-WGMWDUQUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-3-cyclopentyl-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-3-cyclopentyl-6-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-3-azabicyclo[3.1.0]hexane
• 别名: 2-{[(1R*,5S*,6r)-3-cyclopentyl-3-azabicyclo[3.1.0]hex-6-yl]carbonyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.368801
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0754715
• LogD (pH = 7.4): -0.711681
• Log P: 2.4185987
• 摩尔折射率: 103.224 cm^3
• 极化性: 41.15761 Å^3
• 极化表面积: 39.34 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: 2.92
• LOG S: -4.24
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2