N-methyl-N-[2-methyl-3-(pyrrolidin-1-yl)propyl]-3-phenylcyclobutan-1-amine

• ChemBase编号: 478895
• 分子式: C19H30N2
• 平均质量: 286.4549
• 单一同位素质量: 286.24089897
• SMILES: C1(N(CC(CN2CCCC2)C)C)CC(C1)c1ccccc1
• Canonical SMILES: CC(CN1CCCC1)CN(C1CC(C1)c1ccccc1)C
• InChI: InChI=1S/C19H30N2/c1-16(15-21-10-6-7-11-21)14-20(2)19-12-18(13-19)17-8-4-3-5-9-17/h3-5,8-9,16,18-19H,6-7,10-15H2,1-2H3
• InChIKey: QKNKYZKIEPSIMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-methyl-3-(pyrrolidin-1-yl)propyl]-3-phenylcyclobutan-1-amine
• IUPAC传统名: N-methyl-N-[2-methyl-3-(pyrrolidin-1-yl)propyl]-3-phenylcyclobutan-1-amine
• 别名: N-methyl-N-[2-methyl-3-(1-pyrrolidinyl)propyl]-3-phenylcyclobutanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.518172
• LogD (pH = 7.4): -0.2113068
• Log P: 3.4848511
• 摩尔折射率: 91.2858 cm^3
• 极化性: 35.860344 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.77
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6