(2S,4S)-4-(2,2-dimethylpropanamido)-1-methyl-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 607844
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: N1([C@H](C(=O)NCc2nnc([nH]2)C)C[C@H](NC(=O)C(C)(C)C)C1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCc1nnc([nH]1)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C15H26N6O2/c1-9-17-12(20-19-9)7-16-13(22)11-6-10(8-21(11)5)18-14(23)15(2,3)4/h10-11H,6-8H2,1-5H3,(H,16,22)(H,18,23)(H,17,19,20)/t10-,11-/m0/s1
• InChIKey: ZJPBYIFWCKCWGH-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(2,2-dimethylpropanamido)-1-methyl-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(2,2-dimethylpropanamido)-1-methyl-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-[(2,2-dimethylpropanoyl)amino]-1-methyl-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.332925
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0600305
• LogD (pH = 7.4): -1.1401172
• Log P: -1.0917737
• 摩尔折射率: 87.7508 cm^3
• 极化性: 33.38581 Å^3
• 极化表面积: 103.01 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: 5
• 质子供体: 3
• Log P: -1.4
• LOG S: -1.67
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 5