[(2,2-dimethyloxan-4-yl)methyl](methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 362847
• 分子式: C21H34N2O
• 平均质量: 330.50746
• 单一同位素质量: 330.26711372
• SMILES: N1(Cc2c(CN(CC3CC(OCC3)(C)C)C)cccc2)CCCC1
• Canonical SMILES: CN(Cc1ccccc1CN1CCCC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C21H34N2O/c1-21(2)14-18(10-13-24-21)15-22(3)16-19-8-4-5-9-20(19)17-23-11-6-7-12-23/h4-5,8-9,18H,6-7,10-17H2,1-3H3
• InChIKey: JDCICIYKVMCOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyloxan-4-yl)methyl](methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: [(2,2-dimethyloxan-4-yl)methyl](methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• 别名: 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3105083
• LogD (pH = 7.4): -0.7057548
• Log P: 3.3807755
• 摩尔折射率: 103.0349 cm^3
• 极化性: 40.276356 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.67
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6