8-(isoquinolin-5-ylmethyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 549797
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C18H22N4O/c1-20-7-9-22-10-8-21(13-17(22)18(20)23)12-15-4-2-3-14-11-19-6-5-16(14)15/h2-6,11,17H,7-10,12-13H2,1H3
• InChIKey: ORWQZBVKWIZNMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(isoquinolin-5-ylmethyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(isoquinolin-5-ylmethyl)-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-(isoquinolin-5-ylmethyl)-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.98967
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5396866
• LogD (pH = 7.4): 0.24802075
• Log P: 0.6923907
• 摩尔折射率: 90.4206 cm^3
• 极化性: 36.337807 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 2.22
• LOG S: -3.36
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2