3-methyl-7-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 606912
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C1(=O)N(CC2(O1)CN(c1c3c(nc(c1)C)cc1c(c3)OCO1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)c1cc(C)nc2c1cc1OCOc1c2
• InChI: InChI=1S/C19H21N3O4/c1-12-6-15(13-7-16-17(25-11-24-16)8-14(13)20-12)22-5-3-4-19(10-22)9-21(2)18(23)26-19/h6-8H,3-5,9-11H2,1-2H3
• InChIKey: XMRLDXIEJSMQCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-(6-methyl[1,3]dioxolo[4,5-g]quinolin-8-yl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.28227887
• LogD (pH = 7.4): 0.8060892
• Log P: 2.0761862
• 摩尔折射率: 93.812 cm^3
• 极化性: 37.481808 Å^3
• 极化表面积: 64.13 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: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.18
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 1