(5S)-5-({[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 498340
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: COc1cc2OCOc2cc1CN(Cc1ccccn1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C20H23N3O4/c1-25-17-9-19-18(26-13-27-19)8-14(17)10-23(11-15-4-2-3-7-21-15)12-16-5-6-20(24)22-16/h2-4,7-9,16H,5-6,10-13H2,1H3,(H,22,24)/t16-/m0/s1
• InChIKey: PUHCPGRWGQYMCI-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-({[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](pyridin-2-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[[(6-methoxy-1,3-benzodioxol-5-yl)methyl](pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.703224
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6926999
• LogD (pH = 7.4): 1.2618161
• Log P: 1.2771102
• 摩尔折射率: 98.7234 cm^3
• 极化性: 38.91037 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -0.99
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7