N-[(3S,4R)-1-{2-[(dimethylcarbamoyl)amino]acetyl}-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 427816
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)C(=O)CNC(=O)N(C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C20H28N4O3/c1-13-4-6-14(7-5-13)16-11-24(18(25)10-21-20(27)23(2)3)12-17(16)22-19(26)15-8-9-15/h4-7,15-17H,8-12H2,1-3H3,(H,21,27)(H,22,26)/t16-,17+/m0/s1
• InChIKey: YSIFSIBASQXVIC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{2-[(dimethylcarbamoyl)amino]acetyl}-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-{2-[(dimethylcarbamoyl)amino]acetyl}-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-{N-[(dimethylamino)carbonyl]glycyl}-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.846202
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.30199686
• LogD (pH = 7.4): 0.30199695
• Log P: 0.30199698
• 摩尔折射率: 102.4449 cm^3
• 极化性: 39.358707 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.08
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5