1,5,6-trimethyl-3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 364608
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C17H26N4O2/c1-12-9-15(16(22)19(4)13(12)2)17(23)21-8-7-20-6-5-18(3)10-14(20)11-21/h9,14H,5-8,10-11H2,1-4H3
• InChIKey: DDFDEKHPVBVYRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5,6-trimethyl-3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,5,6-trimethyl-3-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}pyridin-2-one
• 别名: 1,5,6-trimethyl-3-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.719422
• LogD (pH = 7.4): -0.96645916
• Log P: -0.3323692
• 摩尔折射率: 92.5034 cm^3
• 极化性: 34.844402 Å^3
• 极化表面积: 47.1 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: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.02
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 1