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

• ChemBase编号: 401519
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: [C@]1(N([C@H]([C@@H](C(=O)N(Cc2cocc2)C)C1)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@]1(C[C@@H]([C@@H](N1C)c1cccnc1)C(=O)N(Cc1cocc1)C)C(=O)O)C
• InChI: InChI=1S/C22H29N3O4/c1-15(2)10-22(21(27)28)11-18(19(25(22)4)17-6-5-8-23-12-17)20(26)24(3)13-16-7-9-29-14-16/h5-9,12,14-15,18-19H,10-11,13H2,1-4H3,(H,27,28)/t18-,19-,22-/m0/s1
• InChIKey: UBRPUDCCHRKXFV-IPJJNNNSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7328311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30839536
• LogD (pH = 7.4): -0.30798796
• Log P: -0.30767125
• 摩尔折射率: 108.6993 cm^3
• 极化性: 42.35686 Å^3
• 极化表面积: 86.88 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: 1
• Log P: 1.92
• LOG S: -4.52
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7