(3S,4R)-4-(4-fluorophenyl)-1-{2-[(furan-2-ylmethyl)carbamoyl]ethyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 758439
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: [C@@H]1([C@@H](CN(C1)CCC(=O)NCc1occc1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: O=C(NCc1ccco1)CCN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O4/c20-14-5-3-13(4-6-14)16-11-22(12-17(16)19(24)25)8-7-18(23)21-10-15-2-1-9-26-15/h1-6,9,16-17H,7-8,10-12H2,(H,21,23)(H,24,25)/t16-,17+/m0/s1
• InChIKey: KKSSFENMOFEDPI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-{2-[(furan-2-ylmethyl)carbamoyl]ethyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-{2-[(furan-2-ylmethyl)carbamoyl]ethyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-{3-[(2-furylmethyl)amino]-3-oxopropyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2297285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1997169
• LogD (pH = 7.4): -1.200854
• Log P: -1.1984829
• 摩尔折射率: 92.9044 cm^3
• 极化性: 35.61051 Å^3
• 极化表面积: 82.78 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: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.2
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 7