N-[(3S,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 375179
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2nc(c[nH]2)C)C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C17H27N5O4/c1-5-21(6-2)17(25)13-7-12(9-22(13)14(23)10-26-4)20-16(24)15-18-8-11(3)19-15/h8,12-13H,5-7,9-10H2,1-4H3,(H,18,19)(H,20,24)/t12-,13-/m0/s1
• InChIKey: WTQXYHMGTSGZJL-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-1H-imidazole-2-carboxamide
• 别名: (4S)-N,N-diethyl-1-(methoxyacetyl)-4-{[(4-methyl-1H-imidazol-2-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.277195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.500296
• LogD (pH = 7.4): -1.4984884
• Log P: -1.4984086
• 摩尔折射率: 95.3096 cm^3
• 极化性: 36.343143 Å^3
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.67
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 7