1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 361182
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)(CC2)O)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C21H24N2O3/c1-14-6-3-4-8-17(14)21(25)10-11-23(13-21)20(24)16-12-15-7-5-9-18(15)22-19(16)26-2/h3-4,6,8,12,25H,5,7,9-11,13H2,1-2H3
• InChIKey: HTYHWCJZWRPYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-3-(2-methylphenyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.659757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7911856
• LogD (pH = 7.4): 2.7917097
• Log P: 2.7917166
• 摩尔折射率: 100.4093 cm^3
• 极化性: 38.04117 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.92
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3