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

• ChemBase编号: 558101
• 分子式: C35H37N3O4
• 平均质量: 563.68598
• 单一同位素质量: 563.27840668
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1cc(OCc2ccccc2)ccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1)NCc1cccc(c1)OCc1ccccc1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H37N3O4/c39-35(36-17-16-26-14-15-33-34(19-26)42-25-41-33)32-20-30(23-38(32)22-27-8-3-1-4-9-27)37-21-29-12-7-13-31(18-29)40-24-28-10-5-2-6-11-28/h1-15,18-19,30,32,37H,16-17,20-25H2,(H,36,39)/t30-,32+/m1/s1
• InChIKey: ZPOCIQMJFHRGHV-BHYZAODMSA-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-benzyl-4-({[3-(benzyloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-({[3-(benzyloxy)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[3-(benzyloxy)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.114934
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.335218
• LogD (pH = 7.4): 3.8226795
• Log P: 5.532757
• 摩尔折射率: 163.2634 cm^3
• 极化性: 64.20751 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: 6.09
• LOG S: -5.67
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 12