1-ethyl-3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-1H-pyrrole

• ChemBase编号: 726637
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)c(n(c(c1)C)CC)C
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C20H26N2O2/c1-5-21-14(2)12-18(15(21)3)20(23)22-11-7-10-19(22)16-8-6-9-17(13-16)24-4/h6,8-9,12-13,19H,5,7,10-11H2,1-4H3
• InChIKey: JHOIQNDHBWSCKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-1H-pyrrole
• IUPAC传统名: 1-ethyl-3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2,5-dimethylpyrrole
• 别名: 1-ethyl-3-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-2,5-dimethyl-1H-pyrrole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3630953
• LogD (pH = 7.4): 3.3630955
• Log P: 3.3630955
• 摩尔折射率: 97.9203 cm^3
• 极化性: 36.746387 Å^3
• 极化表面积: 34.47 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: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.97
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4