N-({1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide

• ChemBase编号: 656769
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(CNC(=O)C(C)(C)C)CC1
• Canonical SMILES: COc1cc(CN2CCC(C2)CNC(=O)C(C)(C)C)cc2c1OCO2
• InChI: InChI=1S/C19H28N2O4/c1-19(2,3)18(22)20-9-13-5-6-21(10-13)11-14-7-15(23-4)17-16(8-14)24-12-25-17/h7-8,13H,5-6,9-12H2,1-4H3,(H,20,22)
• InChIKey: IYNLLVLVFYWUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide
• IUPAC传统名: N-({1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide
• 别名: N-({1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.125829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20651989
• LogD (pH = 7.4): 1.5583905
• Log P: 2.2673545
• 摩尔折射率: 95.477 cm^3
• 极化性: 37.579933 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.51
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6