N-[(3S,5S)-1-benzoyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 388266
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: N1(C(=O)c2ccccc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2[nH]c(=O)[nH]c2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccccc1)NC(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H21N5O4/c1-2-19-16(25)14-8-12(21-15(24)13-9-20-18(27)22-13)10-23(14)17(26)11-6-4-3-5-7-11/h3-7,9,12,14H,2,8,10H2,1H3,(H,19,25)(H,21,24)(H2,20,22,27)/t12-,14-/m0/s1
• InChIKey: ZRWUCJWJRJRHPA-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-benzoyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-benzoyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: (4S)-1-benzoyl-N-ethyl-4-{[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.129731
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.81221366
• LogD (pH = 7.4): -0.81952876
• Log P: -0.81211907
• 摩尔折射率: 97.1936 cm^3
• 极化性: 36.57919 Å^3
• 极化表面积: 119.64 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: 4
• Log P: -0.83
• LOG S: -2.51
• 极化表面积: 127.16 Å^2
• 可自由旋转的化学键: 5