3-methyl-8-(2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 626031
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C17H20N4O5/c1-19-11-17(26-16(19)24)4-7-20(8-5-17)13(22)9-21-14(23)10-25-12-3-2-6-18-15(12)21/h2-3,6H,4-5,7-11H2,1H3
• InChIKey: KBBASISLGMWLRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-(2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 4-[2-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.222176
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2611678
• LogD (pH = 7.4): -1.26091
• Log P: -1.2609067
• 摩尔折射率: 89.0643 cm^3
• 极化性: 34.4832 Å^3
• 极化表面积: 92.28 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: 6
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.81
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 2