4-methyl-6-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 494816
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1cc3N(C(=O)COc3cc1)C)C2)C
• Canonical SMILES: O=C1COc2c(N1C)cc(cc2)C(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C18H22N4O4/c1-19-5-6-21-7-8-22(10-14(21)18(19)25)17(24)12-3-4-15-13(9-12)20(2)16(23)11-26-15/h3-4,9,14H,5-8,10-11H2,1-2H3
• InChIKey: APQPJHACHLNLDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-methyl-6-{8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carbonyl}-2H-1,4-benzoxazin-3-one
• 别名: 2-methyl-8-[(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.71283
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1610993
• LogD (pH = 7.4): -1.0785447
• Log P: -1.0773838
• 摩尔折射率: 94.3394 cm^3
• 极化性: 35.910854 Å^3
• 极化表面积: 73.4 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: 0.7
• LOG S: -2.41
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 1