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

• ChemBase编号: 569119
• 分子式: C32H33ClN4O2
• 平均质量: 541.08302
• 单一同位素质量: 540.229204
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1cc(OCc2ccccc2)ccc1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1cccc(c1)OCc1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C32H33ClN4O2/c33-30-14-5-4-12-27(30)21-37-22-28(17-31(37)32(38)36-20-26-11-7-15-34-18-26)35-19-25-10-6-13-29(16-25)39-23-24-8-2-1-3-9-24/h1-16,18,28,31,35H,17,19-23H2,(H,36,38)/t28-,31-/m0/s1
• InChIKey: JCFRAOYSRZIXEY-IZEXYCQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.393362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8356162
• LogD (pH = 7.4): 3.3021808
• Log P: 5.0072346
• 摩尔折射率: 155.3894 cm^3
• 极化性: 60.860302 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.52
• LOG S: -5.57
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 11