(2S,4S,5R)-4-[(furan-2-ylmethyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 635404
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: [C@]1(N([C@H]([C@H](C1)C(=O)NCc1occc1)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@]1(C[C@@H]([C@@H](N1C)c1cccnc1)C(=O)NCc1ccco1)C(=O)O)C
• InChI: InChI=1S/C21H27N3O4/c1-14(2)10-21(20(26)27)11-17(19(25)23-13-16-7-5-9-28-16)18(24(21)3)15-6-4-8-22-12-15/h4-9,12,14,17-18H,10-11,13H2,1-3H3,(H,23,25)(H,26,27)/t17-,18-,21-/m0/s1
• InChIKey: XKVNKMPPUIZSSG-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6437198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.61203593
• LogD (pH = 7.4): -0.6117785
• Log P: -0.611396
• 摩尔折射率: 103.6801 cm^3
• 极化性: 40.521145 Å^3
• 极化表面积: 95.67 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: 6
• 质子供体: 2
• Log P: 1.63
• LOG S: -4.17
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 7