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

• ChemBase编号: 687217
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C20H22N2O3/c1-24-15-7-3-6-14(11-15)18-9-10-22(18)20(23)16-12-13-5-4-8-17(13)21-19(16)25-2/h3,6-7,11-12,18H,4-5,8-10H2,1-2H3
• InChIKey: WXJVPADYFQPUSH-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}-2-(3-methoxyphenyl)azetidine
• IUPAC传统名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(3-methoxyphenyl)azetidine
• 别名: 2-methoxy-3-{[2-(3-methoxyphenyl)azetidin-1-yl]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): 2.8864288
• LogD (pH = 7.4): 2.8869507
• Log P: 2.8869574
• 摩尔折射率: 95.6494 cm^3
• 极化性: 36.335316 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.06
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4