(3S,5S)-5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methylpyrrolidin-3-amine

• ChemBase编号: 493279
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)[C@H]1N(C[C@H](C1)N)C)C2
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl)C
• InChI: InChI=1S/C17H21ClN4O/c1-21-8-10(19)7-15(21)17(23)22-6-5-14-12(9-22)11-3-2-4-13(18)16(11)20-14/h2-4,10,15,20H,5-9,19H2,1H3/t10-,15-/m0/s1
• InChIKey: QYJGKEDTGHFNQR-BONVTDFDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methylpyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-5-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methylpyrrolidin-3-amine
• 别名: (3S,5S)-5-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-1-methylpyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 14.427314
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4908304
• LogD (pH = 7.4): -1.1240019
• Log P: 0.8302046
• 摩尔折射率: 91.7514 cm^3
• 极化性: 36.784657 Å^3
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.24
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 1