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

• ChemBase编号: 834344
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C17H19N3O2S/c1-22-15-12(10-11-4-2-5-13(11)19-15)17(21)20-8-3-6-14(20)16-18-7-9-23-16/h7,9-10,14H,2-6,8H2,1H3
• InChIKey: ARKKZNAIOJCWQW-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)-1,3-thiazole
• IUPAC传统名: 2-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-1,3-thiazole
• 别名: 2-methoxy-3-{[2-(1,3-thiazol-2-yl)-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): 2.4454472
• LogD (pH = 7.4): 2.446131
• Log P: 2.4461396
• 摩尔折射率: 88.4413 cm^3
• 极化性: 33.47576 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: 2.24
• LOG S: -3.52
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3