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

• ChemBase编号: 487258
• 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)NCc1cocc1)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@]1(C[C@@H]([C@@H](N1C)c1cccnc1)C(=O)NCc1cocc1)C(=O)O)C
• InChI: InChI=1S/C21H27N3O4/c1-14(2)9-21(20(26)27)10-17(19(25)23-11-15-6-8-28-13-15)18(24(21)3)16-5-4-7-22-12-16/h4-8,12-14,17-18H,9-11H2,1-3H3,(H,23,25)(H,26,27)/t17-,18-,21-/m0/s1
• InChIKey: AHRJMIFRTFQJLA-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6761011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5320388
• LogD (pH = 7.4): -0.5317272
• Log P: -0.53137696
• 摩尔折射率: 103.8026 cm^3
• 极化性: 40.52039 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