2-(carbamoylamino)-N-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]acetamide

• ChemBase编号: 856776
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CNC(=O)N)C1)C1CC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccccc1Cl)CNC(=O)N
• InChI: InChI=1S/C17H23ClN4O2/c18-14-4-2-1-3-12(14)8-22-9-13(11-5-6-11)15(10-22)21-16(23)7-20-17(19)24/h1-4,11,13,15H,5-10H2,(H,21,23)(H3,19,20,24)/t13-,15+/m1/s1
• InChIKey: WFPMYFPCYWHDPF-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-[(3R*,4S*)-1-(2-chlorobenzyl)-4-cyclopropyl-3-pyrrolidinyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.281217
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6100979
• LogD (pH = 7.4): 0.14600919
• Log P: 0.7971086
• 摩尔折射率: 92.6097 cm^3
• 极化性: 36.105343 Å^3
• 极化表面积: 87.46 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: 3
• 质子供体: 3
• Log P: 0.79
• LOG S: -2.43
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6