8-{2-[(4-methoxyphenyl)amino]-2-methylpropanoyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 499657
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C12C(=O)N(CCN1CCN(C(=O)C(Nc1ccc(cc1)OC)(C)C)C2)C
• Canonical SMILES: COc1ccc(cc1)NC(C(=O)N1CCN2C(C1)C(=O)N(CC2)C)(C)C
• InChI: InChI=1S/C19H28N4O3/c1-19(2,20-14-5-7-15(26-4)8-6-14)18(25)23-12-11-22-10-9-21(3)17(24)16(22)13-23/h5-8,16,20H,9-13H2,1-4H3
• InChIKey: ZHDIQLCWFUCQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[(4-methoxyphenyl)amino]-2-methylpropanoyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{2-[(4-methoxyphenyl)amino]-2-methylpropanoyl}-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-{2-[(4-methoxyphenyl)amino]-2-methylpropanoyl}-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 17.17516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3307386
• LogD (pH = 7.4): 0.41306567
• Log P: 0.41421938
• 摩尔折射率: 101.149 cm^3
• 极化性: 38.58387 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.81
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4