N-[(3S,5S)-1-acetyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-chloro-1H-indole-2-carboxamide

• ChemBase编号: 624564
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: c1([nH]c2c(c1Cl)cccc2)C(=O)N[C@H]1C[C@H](N(C(=O)C)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C)NC(=O)c1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C18H21ClN4O3/c1-3-20-17(25)14-8-11(9-23(14)10(2)24)21-18(26)16-15(19)12-6-4-5-7-13(12)22-16/h4-7,11,14,22H,3,8-9H2,1-2H3,(H,20,25)(H,21,26)/t11-,14-/m0/s1
• InChIKey: CZXRKRPLDIHUEO-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-acetyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-chloro-1H-indole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-acetyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-chloro-1H-indole-2-carboxamide
• 别名: N-{(3S,5S)-1-acetyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-3-chloro-1H-indole-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.313805
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.32759106
• LogD (pH = 7.4): 0.32754523
• Log P: 0.3275917
• 摩尔折射率: 97.9562 cm^3
• 极化性: 38.566376 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.09
• LOG S: -2.88
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4