{1-[(2,4-diethoxy-3-methylphenyl)methyl]pyrrolidin-3-yl}methanamine

• ChemBase编号: 348316
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: c1(c(c(c(cc1)OCC)C)OCC)CN1CC(CC1)CN
• Canonical SMILES: CCOc1c(ccc(c1C)OCC)CN1CCC(C1)CN
• InChI: InChI=1S/C17H28N2O2/c1-4-20-16-7-6-15(17(13(16)3)21-5-2)12-19-9-8-14(10-18)11-19/h6-7,14H,4-5,8-12,18H2,1-3H3
• InChIKey: KQUVATHEJXTBAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2,4-diethoxy-3-methylphenyl)methyl]pyrrolidin-3-yl}methanamine
• IUPAC传统名: {1-[(2,4-diethoxy-3-methylphenyl)methyl]pyrrolidin-3-yl}methanamine
• 别名: 1-[1-(2,4-diethoxy-3-methylbenzyl)pyrrolidin-3-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.053661
• LogD (pH = 7.4): -0.93869364
• Log P: 2.095104
• 摩尔折射率: 87.5655 cm^3
• 极化性: 34.190483 Å^3
• 极化表面积: 47.72 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.4
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 7