1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 617150
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)CN(Cc1cccnc1)C)OC
• InChI: InChI=1S/C21H27N3O3/c1-23(13-16-5-4-9-22-12-16)15-21(25)24-10-8-17(14-24)19-11-18(26-2)6-7-20(19)27-3/h4-7,9,11-12,17H,8,10,13-15H2,1-3H3
• InChIKey: YCDMPUBMTFLSSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-N-methyl-2-oxo-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14709574
• LogD (pH = 7.4): 1.3195897
• Log P: 1.4045947
• 摩尔折射率: 105.178 cm^3
• 极化性: 40.790714 Å^3
• 极化表面积: 54.9 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: 2.22
• LOG S: -2.49
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7