(2S,4S,5R)-1-methyl-4-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl}-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 363143
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: [C@]1(N([C@H]([C@H](C1)C(=O)NCc1nc([nH]n1)C)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@]1(C[C@@H]([C@@H](N1C)c1cccnc1)C(=O)NCc1n[nH]c(n1)C)C(=O)O)C
• InChI: InChI=1S/C20H28N6O3/c1-12(2)8-20(19(28)29)9-15(17(26(20)4)14-6-5-7-21-10-14)18(27)22-11-16-23-13(3)24-25-16/h5-7,10,12,15,17H,8-9,11H2,1-4H3,(H,22,27)(H,28,29)(H,23,24,25)/t15-,17-,20-/m0/s1
• InChIKey: SZKLXPUJRAVYAR-KNBMTAEXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-1-methyl-4-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl}-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-1-methyl-4-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl}-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-isobutyl-1-methyl-4-({[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino}carbonyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.81534886
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.7138875
• LogD (pH = 7.4): -1.7225994
• Log P: -1.7132859
• 摩尔折射率: 108.1021 cm^3
• 极化性: 41.369267 Å^3
• 极化表面积: 124.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.12
• LOG S: -4.3
• 极化表面积: 124.1 Å^2
• 可自由旋转的化学键: 7