3-methyl-7-(2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 597553
• 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)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C17H20N4O5/c1-19-10-17(26-16(19)24)5-3-7-20(11-17)13(22)8-21-14(23)9-25-12-4-2-6-18-15(12)21/h2,4,6H,3,5,7-11H2,1H3
• InChIKey: YOYSMGGABNDGHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-(2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 4-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)-2-oxoethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.19496
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8037648
• LogD (pH = 7.4): -0.80350703
• Log P: -0.80350375
• 摩尔折射率: 88.8435 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: -0.54
• LOG S: -2.68
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 2