1-(3,4-dimethoxyphenyl)-3-[2-(3-phenylpyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 657484
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(Nc1cc(c(cc1)OC)OC)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-26-19-9-8-18(14-20(19)27-2)23-21(25)22-11-13-24-12-10-17(15-24)16-6-4-3-5-7-16/h3-9,14,17H,10-13,15H2,1-2H3,(H2,22,23,25)
• InChIKey: NWWRIGHNDHFIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-3-[2-(3-phenylpyrrolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-3-[2-(3-phenylpyrrolidin-1-yl)ethyl]urea
• 别名: N-(3,4-dimethoxyphenyl)-N'-[2-(3-phenylpyrrolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.742828
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18047717
• LogD (pH = 7.4): 1.5677285
• Log P: 2.708963
• 摩尔折射率: 107.5475 cm^3
• 极化性: 40.900154 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 3.07
• LOG S: -4.52
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7