N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 326768
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1c[nH]c(=O)[nH]1)CC
• InChI: InChI=1S/C14H23N5O3/c1-4-19(5-2)13(21)11-6-9(8-18(11)3)16-12(20)10-7-15-14(22)17-10/h7,9,11H,4-6,8H2,1-3H3,(H,16,20)(H2,15,17,22)/t9-,11-/m0/s1
• InChIKey: AZRMZAUXZRDBAF-ONGXEEELSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.133325
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.86797
• LogD (pH = 7.4): -1.4796947
• Log P: -1.3127038
• 摩尔折射率: 81.8972 cm^3
• 极化性: 31.178623 Å^3
• 极化表面积: 93.78 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: 3
• Log P: -0.11
• LOG S: -2.67
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5