(2S,4S)-4-{4-[(N,3-dimethylbut-2-enamido)methyl]-1H-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 826182
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: n1n(cc(n1)CN(C(=O)C=C(C)C)C)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CN(C(=O)C=C(C)C)C
• InChI: InChI=1S/C15H24N6O2/c1-10(2)5-14(22)20(4)8-11-9-21(19-18-11)12-6-13(17-7-12)15(23)16-3/h5,9,12-13,17H,6-8H2,1-4H3,(H,16,23)/t12-,13-/m0/s1
• InChIKey: JTNVWDCXQWSBCC-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{4-[(N,3-dimethylbut-2-enamido)methyl]-1H-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{4-[(N,3-dimethylbut-2-enamido)methyl]-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-N-methyl-4-(4-{[methyl(3-methylbut-2-enoyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.010475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7350895
• LogD (pH = 7.4): -2.342189
• Log P: -0.6532462
• 摩尔折射率: 98.0531 cm^3
• 极化性: 33.20808 Å^3
• 极化表面积: 92.15 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: -1.93
• LOG S: -1.2
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5