8-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 792786
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c12c(N3CCC4(CC(=O)NC4)CC3)cc(nc1cc1c(c2)OCO1)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1cc(C)nc2c1cc1OCOc1c2
• InChI: InChI=1S/C19H21N3O3/c1-12-6-15(13-7-16-17(25-11-24-16)8-14(13)21-12)22-4-2-19(3-5-22)9-18(23)20-10-19/h6-8H,2-5,9-11H2,1H3,(H,20,23)
• InChIKey: ZSTDYQUVAASYJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(6-methyl[1,3]dioxolo[4,5-g]quinolin-8-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.13927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5827617
• LogD (pH = 7.4): -0.032634154
• Log P: 1.2098466
• 摩尔折射率: 92.4307 cm^3
• 极化性: 36.779705 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.59
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 1