2-[1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)pyrrolidin-2-yl]pyridine

• ChemBase编号: 619342
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(c1cc(n(c1C)c1ccccc1)C)N1CCCC1c1ccccn1
• InChI: InChI=1S/C22H23N3O/c1-16-15-19(17(2)25(16)18-9-4-3-5-10-18)22(26)24-14-8-12-21(24)20-11-6-7-13-23-20/h3-7,9-11,13,15,21H,8,12,14H2,1-2H3
• InChIKey: LMMAQSJALQIUQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)pyrrolidin-2-yl]pyridine
• IUPAC传统名: 2-[1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidin-2-yl]pyridine
• 别名: 2-{1-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8236432
• LogD (pH = 7.4): 3.837723
• Log P: 3.837906
• 摩尔折射率: 114.2014 cm^3
• 极化性: 40.02464 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.75
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3