(2S,4S)-1-cyclopentyl-N-ethyl-4-[3-(2-fluorophenyl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 694600
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCc1c(F)cccc1)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)CCc1ccccc1F
• InChI: InChI=1S/C21H30FN3O2/c1-2-23-21(27)19-13-16(14-25(19)17-8-4-5-9-17)24-20(26)12-11-15-7-3-6-10-18(15)22/h3,6-7,10,16-17,19H,2,4-5,8-9,11-14H2,1H3,(H,23,27)(H,24,26)/t16-,19-/m0/s1
• InChIKey: YRHGXAYVILWTBB-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-cyclopentyl-N-ethyl-4-[3-(2-fluorophenyl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-cyclopentyl-N-ethyl-4-[3-(2-fluorophenyl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-cyclopentyl-N-ethyl-4-{[3-(2-fluorophenyl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.863068
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.08676809
• LogD (pH = 7.4): 1.8256923
• Log P: 2.4000275
• 摩尔折射率: 103.1982 cm^3
• 极化性: 40.101826 Å^3
• 极化表面积: 61.44 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.61
• 极化表面积: 61.44 Å^2