6,8-dimethyl-3-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 480204
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1cc2cc(C)cc(c2[nH]c1=O)C
• InChI: InChI=1S/C20H28N4O/c1-14-8-15(2)19-16(9-14)10-17(20(25)21-19)11-23-5-7-24-6-4-22(3)12-18(24)13-23/h8-10,18H,4-7,11-13H2,1-3H3,(H,21,25)
• InChIKey: QFNAWSOHUIAASU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-3-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,8-dimethyl-3-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-quinolin-2-one
• 别名: 6,8-dimethyl-3-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6470852
• LogD (pH = 7.4): 0.5856758
• Log P: 2.201517
• 摩尔折射率: 104.9906 cm^3
• 极化性: 39.387238 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.65
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 2