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

• ChemBase编号: 595588
• 分子式: C32H40N4O3
• 平均质量: 528.685
• 单一同位素质量: 528.31004116
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1ccc(N(CC)CC)cc1)Cc1ccccc1
• Canonical SMILES: CCN(c1ccc(cc1)CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)Cc1ccccc1)CC
• InChI: InChI=1S/C32H40N4O3/c1-3-35(4-2)28-13-10-25(11-14-28)20-34-27-19-29(36(22-27)21-26-8-6-5-7-9-26)32(37)33-17-16-24-12-15-30-31(18-24)39-23-38-30/h5-15,18,27,29,34H,3-4,16-17,19-23H2,1-2H3,(H,33,37)/t27-,29-/m0/s1
• InChIKey: BVXGVBBLYZXLGE-YTMVLYRLSA-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-benzyl-4-({[4-(diethylamino)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-({[4-(diethylamino)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[4-(diethylamino)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.321914
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2942497
• LogD (pH = 7.4): 2.8281615
• Log P: 4.787615
• 摩尔折射率: 156.1134 cm^3
• 极化性: 60.6015 Å^3
• 极化表面积: 66.07 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: 5
• 质子供体: 2
• Log P: 5.62
• LOG S: -5.08
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 9