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

• ChemBase编号: 688708
• 分子式: C28H32ClN3O2
• 平均质量: 478.02558
• 单一同位素质量: 477.21830496
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(OCc2ccccc2)ccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C28H32ClN3O2/c1-2-30-28(33)27-16-25(19-32(27)18-23-11-6-12-24(29)14-23)31-17-22-10-7-13-26(15-22)34-20-21-8-4-3-5-9-21/h3-15,25,27,31H,2,16-20H2,1H3,(H,30,33)/t25-,27-/m0/s1
• InChIKey: CBPWIVYXSAIKNZ-BDYUSTAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.742825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7520654
• LogD (pH = 7.4): 3.1528652
• Log P: 4.8572416
• 摩尔折射率: 137.6823 cm^3
• 极化性: 54.002773 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: 5.67
• LOG S: -5.02
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9