N-[(3R,4S)-4-cyclopropyl-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 715725
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2nccnc2)C1)C1CC1)C(=O)COc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)NC(=O)c1nccnc1)C1CC1)COc1ccccc1
• InChI: InChI=1S/C20H22N4O3/c25-19(13-27-15-4-2-1-3-5-15)24-11-16(14-6-7-14)18(12-24)23-20(26)17-10-21-8-9-22-17/h1-5,8-10,14,16,18H,6-7,11-13H2,(H,23,26)/t16-,18+/m1/s1
• InChIKey: WHHJDGMASZJFIL-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(phenoxyacetyl)pyrrolidin-3-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.612379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45589712
• LogD (pH = 7.4): 0.45589712
• Log P: 0.45589736
• 摩尔折射率: 97.9301 cm^3
• 极化性: 37.999973 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.91
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6