(2S,4S)-4-(2,2-dimethylpropanamido)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 675654
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1([C@H](C(=O)NCc2ncc[nH]2)C[C@H](NC(=O)C(C)(C)C)C1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCc1ncc[nH]1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C15H25N5O2/c1-15(2,3)14(22)19-10-7-11(20(4)9-10)13(21)18-8-12-16-5-6-17-12/h5-6,10-11H,7-9H2,1-4H3,(H,16,17)(H,18,21)(H,19,22)/t10-,11-/m0/s1
• InChIKey: TVMLXFMONZDJRV-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(2,2-dimethylpropanamido)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(2,2-dimethylpropanamido)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-[(2,2-dimethylpropanoyl)amino]-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.522847
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8877982
• LogD (pH = 7.4): -0.3261677
• Log P: -0.25438684
• 摩尔折射率: 83.0939 cm^3
• 极化性: 32.478256 Å^3
• 极化表面积: 90.12 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: -1.29
• LOG S: -1.65
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5