2-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-5-phenyl-1H-pyrrole

• ChemBase编号: 447621
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C23H24N2O2/c1-24-20(17-8-4-3-5-9-17)13-14-22(24)23(26)25-15-7-12-21(25)18-10-6-11-19(16-18)27-2/h3-6,8-11,13-14,16,21H,7,12,15H2,1-2H3
• InChIKey: FKCOPJZLQCONLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-5-phenyl-1H-pyrrole
• IUPAC传统名: 2-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-5-phenylpyrrole
• 别名: 2-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-1-methyl-5-phenyl-1H-pyrrole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0943923
• LogD (pH = 7.4): 4.0943923
• Log P: 4.0943923
• 摩尔折射率: 107.7635 cm^3
• 极化性: 42.35785 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: 2.89
• LOG S: -4.3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4