N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-N-[(2-methoxyphenyl)methyl]cyclopropanamine

• ChemBase编号: 711776
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N(C1CC1)(Cc1c(OC)cccc1)CC(CN1CCOCC1)(C)C
• Canonical SMILES: COc1ccccc1CN(C1CC1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C20H32N2O2/c1-20(2,15-21-10-12-24-13-11-21)16-22(18-8-9-18)14-17-6-4-5-7-19(17)23-3/h4-7,18H,8-16H2,1-3H3
• InChIKey: JTGISDOOWNSBLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-N-[(2-methoxyphenyl)methyl]cyclopropanamine
• IUPAC传统名: N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-N-[(2-methoxyphenyl)methyl]cyclopropanamine
• 别名: N-(2,2-dimethyl-3-morpholin-4-ylpropyl)-N-(2-methoxybenzyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.549169
• LogD (pH = 7.4): 1.5525256
• Log P: 3.0543149
• 摩尔折射率: 98.9934 cm^3
• 极化性: 39.08381 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.76
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8