(2S,4S)-N-ethyl-1-({[(2-fluorophenyl)methyl]carbamoyl}methyl)-4-propanamidopyrrolidine-2-carboxamide

• ChemBase编号: 774009
• 分子式: C19H27FN4O3
• 平均质量: 378.4410832
• 单一同位素质量: 378.20671896
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CC)CC(=O)NCc1c(F)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC(=O)NCc1ccccc1F)NC(=O)CC
• InChI: InChI=1S/C19H27FN4O3/c1-3-17(25)23-14-9-16(19(27)21-4-2)24(11-14)12-18(26)22-10-13-7-5-6-8-15(13)20/h5-8,14,16H,3-4,9-12H2,1-2H3,(H,21,27)(H,22,26)(H,23,25)/t14-,16-/m0/s1
• InChIKey: SFEZLJBHVZAYDF-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-({[(2-fluorophenyl)methyl]carbamoyl}methyl)-4-propanamidopyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-({[(2-fluorophenyl)methyl]carbamoyl}methyl)-4-propanamidopyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-{2-[(2-fluorobenzyl)amino]-2-oxoethyl}-4-(propionylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.352622
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.13285732
• LogD (pH = 7.4): 0.0825713
• Log P: 0.086142786
• 摩尔折射率: 99.5051 cm^3
• 极化性: 38.40702 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.25
• LOG S: -3.48
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8