methyl[(1-methylpyrrolidin-2-yl)methyl][(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase编号: 531511
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: c1(c(c(CN(CC2N(CCC2)C)C)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN(CC1CCCN1C)C
• InChI: InChI=1S/C17H28N2O3/c1-18(12-14-7-6-10-19(14)2)11-13-8-9-15(20-3)17(22-5)16(13)21-4/h8-9,14H,6-7,10-12H2,1-5H3
• InChIKey: YSLFZDOKNKAPIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methylpyrrolidin-2-yl)methyl][(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC传统名: methyl[(1-methylpyrrolidin-2-yl)methyl][(2,3,4-trimethoxyphenyl)methyl]amine
• 别名: N-methyl-1-(1-methyl-2-pyrrolidinyl)-N-(2,3,4-trimethoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5263376
• LogD (pH = 7.4): -0.114071585
• Log P: 1.9258379
• 摩尔折射率: 89.2206 cm^3
• 极化性: 34.936325 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: 0.35
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4