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

• ChemBase编号: 516992
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)N[C@H]1C[C@H](N(C1)Cc1cc(O)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)O)NC(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H23N5O4/c1-2-19-17(26)15-7-12(21-16(25)14-8-20-18(27)22-14)10-23(15)9-11-4-3-5-13(24)6-11/h3-6,8,12,15,24H,2,7,9-10H2,1H3,(H,19,26)(H,21,25)(H2,20,22,27)/t12-,15-/m0/s1
• InChIKey: SMQWJZCAIXHVNI-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.949519
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -1.3515089
• LogD (pH = 7.4): -0.5185126
• Log P: -0.47228006
• 摩尔折射率: 98.8454 cm^3
• 极化性: 37.683346 Å^3
• 极化表面积: 122.8 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: 5
• Log P: -0.1
• LOG S: -2.57
• 极化表面积: 130.32 Å^2
• 可自由旋转的化学键: 6