2-methyl-3-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 686839
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C17H22N4O3/c1-10-14(15-11(19-10)3-2-4-13(15)22)17(24)21-8-7-20-6-5-18-16(23)12(20)9-21/h12,19H,2-9H2,1H3,(H,18,23)
• InChIKey: CJRIBLSBKJQWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 2-methyl-3-{9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1,5,6,7-tetrahydroindol-4-one
• 别名: 8-[(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 11.8930025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6078762
• LogD (pH = 7.4): -0.5952519
• Log P: -0.59507614
• 摩尔折射率: 89.7684 cm^3
• 极化性: 33.554054 Å^3
• 极化表面积: 85.51 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: 2
• Log P: 0.41
• LOG S: -1.96
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 1