(2S,4S)-1-cyclopentyl-4-[2-(3,4-difluorophenyl)acetamido]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 564376
• 分子式: C20H27F2N3O2
• 平均质量: 379.4440864
• 单一同位素质量: 379.20713356
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1cc(c(cc1)F)F)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H27F2N3O2/c1-2-23-20(27)18-11-14(12-25(18)15-5-3-4-6-15)24-19(26)10-13-7-8-16(21)17(22)9-13/h7-9,14-15,18H,2-6,10-12H2,1H3,(H,23,27)(H,24,26)/t14-,18-/m0/s1
• InChIKey: MPBMLZLZYQROTH-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-cyclopentyl-4-[2-(3,4-difluorophenyl)acetamido]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-cyclopentyl-4-[2-(3,4-difluorophenyl)acetamido]-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-cyclopentyl-4-{[(3,4-difluorophenyl)acetyl]amino}-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.25399
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.22272749
• LogD (pH = 7.4): 1.5177916
• Log P: 2.0981607
• 摩尔折射率: 98.8136 cm^3
• 极化性: 37.978127 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.15
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6