(3R,5S)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 646661
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)[C@H]1NC[C@@H](C1)N)C2
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C16H20N4O/c17-10-7-14(18-8-10)16(21)20-6-5-12-11-3-1-2-4-13(11)19-15(12)9-20/h1-4,10,14,18-19H,5-9,17H2/t10-,14+/m1/s1
• InChIKey: KWVXGDQMJGXDJJ-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-5-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrrolidin-3-amine
• 别名: (3R,5S)-5-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 15.3687725
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -4.361848
• LogD (pH = 7.4): -2.2292876
• Log P: 0.07181344
• 摩尔折射率: 81.5415 cm^3
• 极化性: 33.080265 Å^3
• 极化表面积: 74.15 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: 3
• Log P: 0.18
• LOG S: -2.73
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 1