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

• ChemBase编号: 850805
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C(=O)CNC(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C18H26N4O4/c1-12(23)20-16-11-22(17(24)9-19-18(25)21(2)3)10-15(16)13-5-7-14(26-4)8-6-13/h5-8,15-16H,9-11H2,1-4H3,(H,19,25)(H,20,23)/t15-,16+/m0/s1
• InChIKey: JIEXGOWZXRLVPR-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.663558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1488919
• LogD (pH = 7.4): -1.1488919
• Log P: -1.1488919
• 摩尔折射率: 96.4677 cm^3
• 极化性: 37.18731 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.23
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5