(2S,4S)-4-cyclopentaneamido-N-ethyl-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 698569
• 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](NC(=O)C2CCCC2)C1)Cc1cc(cc(c1)C)F
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)cc(c1)F)NC(=O)C1CCCC1
• InChI: InChI=1S/C21H30FN3O2/c1-3-23-21(27)19-11-18(24-20(26)16-6-4-5-7-16)13-25(19)12-15-8-14(2)9-17(22)10-15/h8-10,16,18-19H,3-7,11-13H2,1-2H3,(H,23,27)(H,24,26)/t18-,19-/m0/s1
• InChIKey: ZBSXTAVDUCLDSE-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclopentaneamido-N-ethyl-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclopentaneamido-N-ethyl-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclopentylcarbonyl)amino]-N-ethyl-1-(3-fluoro-5-methylbenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.758861
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.797492
• LogD (pH = 7.4): 2.6389585
• Log P: 2.6732452
• 摩尔折射率: 103.7171 cm^3
• 极化性: 40.02433 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: 1.87
• LOG S: -3.54
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6