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

• ChemBase编号: 792976
• 分子式: C17H25N7O3
• 平均质量: 375.4255
• 单一同位素质量: 375.2018877
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)N[C@H]1C[C@H](N(Cc2nc[nH]c2)C1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)c1c[nH]c(=O)[nH]1)CC
• InChI: InChI=1S/C17H25N7O3/c1-3-23(4-2)16(26)14-5-11(8-24(14)9-12-6-18-10-20-12)21-15(25)13-7-19-17(27)22-13/h6-7,10-11,14H,3-5,8-9H2,1-2H3,(H,18,20)(H,21,25)(H2,19,22,27)/t11-,14-/m0/s1
• InChIKey: RJLCPOPOXNWHKV-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.130427
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.4328754
• LogD (pH = 7.4): -1.6692004
• Log P: -1.6252289
• 摩尔折射率: 98.9424 cm^3
• 极化性: 37.59939 Å^3
• 极化表面积: 122.46 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: 4
• Log P: -0.91
• LOG S: -2.47
• 极化表面积: 129.98 Å^2
• 可自由旋转的化学键: 7