(2S,4R)-4-[4-(4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}phenyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 542342
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1n(cc(n1)c1ccc(CN2C[C@@H](O[C@@H](C2)C)C)cc1)[C@@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)c1ccc(cc1)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H30N6O2/c1-14-10-26(11-15(2)29-14)12-16-4-6-17(7-5-16)20-13-27(25-24-20)18-8-19(23-9-18)21(28)22-3/h4-7,13-15,18-19,23H,8-12H2,1-3H3,(H,22,28)/t14-,15+,18-,19+/m1/s1
• InChIKey: AZIJYYULYQBLQG-OHQAAIJDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[4-(4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}phenyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[4-(4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}phenyl)-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-[4-(4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}phenyl)-1H-1,2,3-triazol-1-yl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.400328
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.969599
• LogD (pH = 7.4): -0.8921962
• Log P: 1.2998236
• 摩尔折射率: 122.3772 cm^3
• 极化性: 44.644238 Å^3
• 极化表面积: 84.31 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: 6
• 质子供体: 2
• Log P: -0.27
• LOG S: -3.19
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5