(2S,4R)-1-cyclopentanecarbonyl-N-ethyl-4-(2-fluorobenzamido)pyrrolidine-2-carboxamide

• ChemBase编号: 602615
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: N1(C(=O)C2CCCC2)[C@H](C(=O)NCC)C[C@@H](NC(=O)c2c(F)cccc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C1CCCC1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C20H26FN3O3/c1-2-22-19(26)17-11-14(12-24(17)20(27)13-7-3-4-8-13)23-18(25)15-9-5-6-10-16(15)21/h5-6,9-10,13-14,17H,2-4,7-8,11-12H2,1H3,(H,22,26)(H,23,25)/t14-,17+/m1/s1
• InChIKey: ZVTQBEKRACUSNK-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-cyclopentanecarbonyl-N-ethyl-4-(2-fluorobenzamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-cyclopentanecarbonyl-N-ethyl-4-(2-fluorobenzamido)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(cyclopentylcarbonyl)-N-ethyl-4-[(2-fluorobenzoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.337159
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.516419
• LogD (pH = 7.4): 1.5164189
• Log P: 1.5164194
• 摩尔折射率: 99.005 cm^3
• 极化性: 37.789165 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.87
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5