(2S,4S)-4-amino-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 828368
• 分子式: C13H24N6O
• 平均质量: 280.36926
• 单一同位素质量: 280.20115942
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)Cc1ncnn1CC
• Canonical SMILES: CCn1ncnc1CN1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C13H24N6O/c1-4-19-12(15-8-16-19)7-18-6-10(14)5-11(18)13(20)17-9(2)3/h8-11H,4-7,14H2,1-3H3,(H,17,20)/t10-,11-/m0/s1
• InChIKey: BJJVMEUGUMBKRO-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.222281
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8593144
• LogD (pH = 7.4): -2.8192894
• Log P: -0.8827685
• 摩尔折射率: 88.9864 cm^3
• 极化性: 29.977266 Å^3
• 极化表面积: 89.07 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: 2
• Log P: -0.5
• LOG S: -2.13
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5