3-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 314253
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C17H20N4O3/c1-10-15(20-24-19-10)14-7-4-8-21(14)17(22)12-9-11-5-3-6-13(11)18-16(12)23-2/h9,14H,3-8H2,1-2H3
• InChIKey: MXVFTPMJTSQDLJ-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}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 2-methoxy-3-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]carbonyl}-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5153399
• LogD (pH = 7.4): 1.5158612
• Log P: 1.5158678
• 摩尔折射率: 88.3458 cm^3
• 极化性: 32.612198 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.74
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 3