7-methyl-2-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 599204
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(c(C(=O)N3CC4(C(=O)N(CCC4)C)CC3)c3c(n1)CCC3)c(no2)C
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1c2CCCc2nc2c1c(C)no2
• InChI: InChI=1S/C20H24N4O3/c1-12-15-16(13-5-3-6-14(13)21-17(15)27-22-12)18(25)24-10-8-20(11-24)7-4-9-23(2)19(20)26/h3-11H2,1-2H3
• InChIKey: VWHAKMOZBNEJJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridin-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76932997
• LogD (pH = 7.4): 0.7693318
• Log P: 0.7693319
• 摩尔折射率: 100.157 cm^3
• 极化性: 37.882282 Å^3
• 极化表面积: 79.54 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: 0.36
• LOG S: -2.19
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 1