[(1,3-dimethylpyrrolidin-3-yl)methyl][(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine

• ChemBase编号: 840299
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN(CC1(CN(CC1)C)C)C
• Canonical SMILES: COc1cc2OCOc2cc1CN(CC1(C)CCN(C1)C)C
• InChI: InChI=1S/C17H26N2O3/c1-17(5-6-18(2)10-17)11-19(3)9-13-7-15-16(22-12-21-15)8-14(13)20-4/h7-8H,5-6,9-12H2,1-4H3
• InChIKey: XBROFZSKHIASIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethylpyrrolidin-3-yl)methyl][(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine
• IUPAC传统名: [(1,3-dimethylpyrrolidin-3-yl)methyl][(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine
• 别名: 1-(1,3-dimethylpyrrolidin-3-yl)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.655766
• LogD (pH = 7.4): -0.25355655
• Log P: 1.9569513
• 摩尔折射率: 86.743 cm^3
• 极化性: 34.201862 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.13
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5