(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 444217
• 分子式: C31H34ClN3O4
• 平均质量: 548.07236
• 单一同位素质量: 547.22378426
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1c(OCC=C)cccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: C=CCOc1ccccc1CN[C@@H]1C[C@H](N(C1)Cc1cccc(c1)Cl)C(=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H34ClN3O4/c1-2-14-37-28-9-4-3-7-24(28)18-34-26-17-27(35(20-26)19-23-6-5-8-25(32)15-23)31(36)33-13-12-22-10-11-29-30(16-22)39-21-38-29/h2-11,15-16,26-27,34H,1,12-14,17-21H2,(H,33,36)/t26-,27+/m1/s1
• InChIKey: RONFKITXNOELHM-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4R)-4-{[2-(allyloxy)benzyl]amino}-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(3-chlorobenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.516464
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2181747
• LogD (pH = 7.4): 3.8454556
• Log P: 5.143578
• 摩尔折射率: 152.6183 cm^3
• 极化性: 59.900826 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.8
• LOG S: -4.92
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 12