10-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase编号: 615076
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C21H22N4O3/c1-12(2)19-22-20(28-23-19)16-7-4-9-25(16)21(27)15-11-24-10-8-13-5-3-6-14(17(13)24)18(15)26/h3,5-6,11-12,16H,4,7-10H2,1-2H3
• InChIKey: APPUYWFGUBDTED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC传统名: 10-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• 别名: 5-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.973756
• LogD (pH = 7.4): 2.9737563
• Log P: 2.9737563
• 摩尔折射率: 105.9208 cm^3
• 极化性: 38.816727 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.34
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3