N-{[(2S,4S)-4-fluoro-1-(3-phenoxypropanoyl)pyrrolidin-2-yl]methyl}cyclopentanecarboxamide

• ChemBase编号: 676107
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: N1(C(=O)CCOc2ccccc2)[C@@H](C[C@@H](C1)F)CNC(=O)C1CCCC1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)CCOc1ccccc1)CNC(=O)C1CCCC1
• InChI: InChI=1S/C20H27FN2O3/c21-16-12-17(13-22-20(25)15-6-4-5-7-15)23(14-16)19(24)10-11-26-18-8-2-1-3-9-18/h1-3,8-9,15-17H,4-7,10-14H2,(H,22,25)/t16-,17-/m0/s1
• InChIKey: OEFBNZRFCDADSO-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-(3-phenoxypropanoyl)pyrrolidin-2-yl]methyl}cyclopentanecarboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-(3-phenoxypropanoyl)pyrrolidin-2-yl]methyl}cyclopentanecarboxamide
• 别名: N-{[(2S,4S)-4-fluoro-1-(3-phenoxypropanoyl)pyrrolidin-2-yl]methyl}cyclopentanecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.04
• LOG S: -3.58
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 95.7526 cm^3
• 极化性: 37.468655 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.077363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.070735
• LogD (pH = 7.4): 2.0707352
• Log P: 2.0707352