8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 710192
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1cc(CCC(O)(C)C)ccc1)C2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H29N3O3/c1-20(2,26)8-7-15-5-4-6-16(13-15)18(24)23-12-11-22-10-9-21(3)19(25)17(22)14-23/h4-6,13,17,26H,7-12,14H2,1-3H3
• InChIKey: CNNVSGHNSGZRFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 15.385103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84656084
• LogD (pH = 7.4): 0.9388999
• Log P: 0.9402138
• 摩尔折射率: 101.6853 cm^3
• 极化性: 38.926617 Å^3
• 极化表面积: 64.09 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: 0.47
• LOG S: -2.22
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4