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

• ChemBase编号: 626000
• 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)Cc1ccc(Cl)cc1
• Canonical SMILES: C=CCOc1ccccc1CN[C@H]1C[C@H](N(C1)Cc1ccc(cc1)Cl)C(=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H34ClN3O4/c1-2-15-37-28-6-4-3-5-24(28)18-34-26-17-27(35(20-26)19-23-7-10-25(32)11-8-23)31(36)33-14-13-22-9-12-29-30(16-22)39-21-38-29/h2-12,16,26-27,34H,1,13-15,17-21H2,(H,33,36)/t26-,27-/m0/s1
• InChIKey: QYINLPAHBFKDHL-SVBPBHIXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.516467
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.219549
• LogD (pH = 7.4): 3.8456097
• Log P: 5.143578
• 摩尔折射率: 152.6183 cm^3
• 极化性: 59.900215 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: -4.15
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 12