8-[(1-methyl-1H-indol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 863332
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C12C(=O)NCCN1CCN(C2)Cc1c2ccn(c2ccc1)C
• Canonical SMILES: O=C1NCCN2C1CN(CC2)Cc1cccc2c1ccn2C
• InChI: InChI=1S/C17H22N4O/c1-19-7-5-14-13(3-2-4-15(14)19)11-20-9-10-21-8-6-18-17(22)16(21)12-20/h2-5,7,16H,6,8-12H2,1H3,(H,18,22)
• InChIKey: AAWCPEUYULGCAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-indol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[(1-methylindol-4-yl)methyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(1-methyl-1H-indol-4-yl)methyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 14.332777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1695088
• LogD (pH = 7.4): 0.53884983
• Log P: 1.0193484
• 摩尔折射率: 87.2138 cm^3
• 极化性: 34.84438 Å^3
• 极化表面积: 40.51 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.31
• 极化表面积: 40.51 Å^2
• 可自由旋转的化学键: 2