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

• ChemBase编号: 623585
• 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)Cc1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C28H32ClN3O2/c1-2-30-28(33)27-16-24(19-32(27)18-23-12-6-7-14-26(23)29)31-17-22-11-8-13-25(15-22)34-20-21-9-4-3-5-10-21/h3-15,24,27,31H,2,16-20H2,1H3,(H,30,33)/t24-,27+/m1/s1
• InChIKey: UVNUMQHFSPYFSH-SQHAQQRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.742618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.753101
• LogD (pH = 7.4): 3.1529229
• Log P: 4.8572416
• 摩尔折射率: 137.6823 cm^3
• 极化性: 54.006824 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: -4.97
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9