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

• ChemBase编号: 442189
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C19H21N3O2/c1-24-18-14(12-13-6-4-8-15(13)21-18)19(23)22-11-5-9-17(22)16-7-2-3-10-20-16/h2-3,7,10,12,17H,4-6,8-9,11H2,1H3
• InChIKey: TWMGXEYBZDVPCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5631895
• LogD (pH = 7.4): 2.5777905
• Log P: 2.5779798
• 摩尔折射率: 91.2268 cm^3
• 极化性: 34.760677 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 1.86
• LOG S: -1.85
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3