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

• ChemBase编号: 734019
• 分子式: C27H30ClN3O2
• 平均质量: 463.999
• 单一同位素质量: 463.2026549
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1cc(OCc2ccccc2)ccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C27H30ClN3O2/c1-29-27(32)26-15-24(18-31(26)17-22-10-5-11-23(28)13-22)30-16-21-9-6-12-25(14-21)33-19-20-7-3-2-4-8-20/h2-14,24,26,30H,15-19H2,1H3,(H,29,32)/t24-,26-/m0/s1
• InChIKey: YTIWGULFWUVCJY-AHWVRZQESA-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-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-({[3-(benzyloxy)phenyl]methyl}amino)-1-[(3-chlorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-{[3-(benzyloxy)benzyl]amino}-1-(3-chlorobenzyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.796124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3977948
• LogD (pH = 7.4): 2.7961977
• Log P: 4.500434
• 摩尔折射率: 132.9337 cm^3
• 极化性: 52.158844 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.14
• LOG S: -4.45
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9