(2S,4S)-1-benzyl-4-({[3-(benzyloxy)phenyl]methyl}amino)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 738057
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(OCc2ccccc2)ccc1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C28H33N3O2/c1-2-29-28(32)27-17-25(20-31(27)19-22-10-5-3-6-11-22)30-18-24-14-9-15-26(16-24)33-21-23-12-7-4-8-13-23/h3-16,25,27,30H,2,17-21H2,1H3,(H,29,32)/t25-,27-/m0/s1
• InChIKey: ZLEKGXYQPKLKEI-BDYUSTAISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-4-({[3-(benzyloxy)phenyl]methyl}amino)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-4-({[3-(benzyloxy)phenyl]methyl}amino)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-4-{[3-(benzyloxy)benzyl]amino}-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.470519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0430715
• LogD (pH = 7.4): 2.5422473
• Log P: 4.253197
• 摩尔折射率: 132.8775 cm^3
• 极化性: 52.17506 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.95
• LOG S: -4.3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9