(3S,4S)-4-cyclopropyl-1-{[5-(methylcarbamoyl)furan-2-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 695527
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1oc(C(=O)NC)cc1)C(=O)O
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-16-14(18)13-5-4-10(21-13)6-17-7-11(9-2-3-9)12(8-17)15(19)20/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,16,18)(H,19,20)/t11-,12+/m0/s1
• InChIKey: QIWLOEVBBOJILE-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[5-(methylcarbamoyl)furan-2-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{[5-(methylcarbamoyl)furan-2-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-({5-[(methylamino)carbonyl]-2-furyl}methyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3302171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3439202
• LogD (pH = 7.4): -2.354584
• Log P: -2.342626
• 摩尔折射率: 76.2901 cm^3
• 极化性: 29.102016 Å^3
• 极化表面积: 82.78 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: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -2.78
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5