(2S,4S,5R)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 851508
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: [C@]1(N([C@H]([C@@H](C(=O)N2CCC(CC2)O)C1)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@]1(C[C@@H]([C@@H](N1C)c1cccnc1)C(=O)N1CCC(CC1)O)C(=O)O)C
• InChI: InChI=1S/C21H31N3O4/c1-14(2)11-21(20(27)28)12-17(19(26)24-9-6-16(25)7-10-24)18(23(21)3)15-5-4-8-22-13-15/h4-5,8,13-14,16-18,25H,6-7,9-12H2,1-3H3,(H,27,28)/t17-,18-,21-/m0/s1
• InChIKey: RUQDCXMZHWJSHC-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4403483
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8551978
• LogD (pH = 7.4): -1.8548292
• Log P: -1.8544933
• 摩尔折射率: 105.2976 cm^3
• 极化性: 41.322823 Å^3
• 极化表面积: 93.97 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: 0.94
• LOG S: -3.61
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5