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

• ChemBase编号: 562759
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)N1CCCC1c1nonc1C
• InChI: InChI=1S/C19H18N4O3/c1-11-16(21-26-20-11)15-6-3-8-23(15)19(25)14-10-22-9-7-12-4-2-5-13(17(12)22)18(14)24/h2,4-5,10,15H,3,6-9H2,1H3
• InChIKey: OLSGAPVZVZYOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[2-(4-methyl-1,2,5-oxadiazol-3-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-(4-methyl-1,2,5-oxadiazol-3-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-(4-methyl-1,2,5-oxadiazol-3-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): 1.1973175
• LogD (pH = 7.4): 1.1973177
• Log P: 1.1973177
• 摩尔折射率: 96.5918 cm^3
• 极化性: 35.154903 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.18
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 2