(1-{[4-(benzyloxy)-2-methoxyphenyl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 341216
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(Cc2c(cc(OCc3ccccc3)cc2)OC)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1ccc(cc1OC)OCc1ccccc1
• InChI: InChI=1S/C20H26N2O2/c1-23-20-11-19(24-15-16-5-3-2-4-6-16)8-7-18(20)14-22-10-9-17(12-21)13-22/h2-8,11,17H,9-10,12-15,21H2,1H3
• InChIKey: KRPVFJKGABBQDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-(benzyloxy)-2-methoxyphenyl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[4-(benzyloxy)-2-methoxyphenyl]methyl}pyrrolidin-3-yl)methanamine
• 别名: ({1-[4-(benzyloxy)-2-methoxybenzyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5142992
• LogD (pH = 7.4): -0.41335723
• Log P: 2.5925398
• 摩尔折射率: 97.6397 cm^3
• 极化性: 38.348114 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: 2.57
• LOG S: -2.77
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 7