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

• ChemBase编号: 655743
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CC2C(=O)N(CCN2CC1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C17H19N5O3/c1-20-6-7-21-8-9-22(10-13(21)16(20)24)17(25)14-11-4-2-3-5-12(11)15(23)19-18-14/h2-5,13H,6-10H2,1H3,(H,19,23)
• InChIKey: GMUIRCGWZCDECL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6449338
• LogD (pH = 7.4): -0.5603627
• Log P: -0.5590185
• 摩尔折射率: 90.9334 cm^3
• 极化性: 34.10732 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 10.809489

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.13
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 1