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

• ChemBase编号: 779871
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(C(=O)N2CC(C2)c2cnccc2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C18H19N3O2/c1-23-17-15(8-12-4-2-6-16(12)20-17)18(22)21-10-14(11-21)13-5-3-7-19-9-13/h3,5,7-9,14H,2,4,6,10-11H2,1H3
• InChIKey: XHBXPVYDXRENGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}azetidin-3-yl)pyridine
• IUPAC传统名: 3-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}azetidin-3-yl)pyridine
• 别名: 2-methoxy-3-{[3-(3-pyridinyl)-1-azetidinyl]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): 1.5706894
• LogD (pH = 7.4): 1.6546327
• Log P: 1.6558435
• 摩尔折射率: 87.2579 cm^3
• 极化性: 32.922558 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: 1.38
• LOG S: -1.33
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3