1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(pyrrolidin-1-yl)pyrrolidine

• ChemBase编号: 768941
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)CC(N2CCCC2)CC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC(C1)N1CCCC1
• InChI: InChI=1S/C18H28N2O/c1-14-15(2)18(21-3)7-6-16(14)12-19-11-8-17(13-19)20-9-4-5-10-20/h6-7,17H,4-5,8-13H2,1-3H3
• InChIKey: HWLQODOEPLGIAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(pyrrolidin-1-yl)pyrrolidine
• IUPAC传统名: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(pyrrolidin-1-yl)pyrrolidine
• 别名: 1'-(4-methoxy-2,3-dimethylbenzyl)-1,3'-bipyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6462677
• LogD (pH = 7.4): 0.65486187
• Log P: 3.156458
• 摩尔折射率: 89.273 cm^3
• 极化性: 34.567554 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.49
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4