(2S,4R)-4-amino-N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 533808
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C(=O)(N(Cc1cnccc1)CCc1c[nH]c2c1cccc2)[C@H]1NC[C@@H](C1)N
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N(Cc1cccnc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N5O/c22-17-10-20(25-13-17)21(27)26(14-15-4-3-8-23-11-15)9-7-16-12-24-19-6-2-1-5-18(16)19/h1-6,8,11-12,17,20,24-25H,7,9-10,13-14,22H2/t17-,20+/m1/s1
• InChIKey: OXJNZRPCLIEATA-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.15535
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.5985706
• LogD (pH = 7.4): -1.3947428
• Log P: 0.9073857
• 摩尔折射率: 105.5651 cm^3
• 极化性: 42.519325 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.54
• LOG S: -1.01
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6