8-[3-(3-methoxy-4-methylphenyl)propanoyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 734777
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C(=O)CCc1cc(c(cc1)C)OC
• Canonical SMILES: COc1cc(CCC(=O)N2CCN3C(C2)C(=O)N(CC3=O)C)ccc1C
• InChI: InChI=1S/C19H25N3O4/c1-13-4-5-14(10-16(13)26-3)6-7-17(23)21-8-9-22-15(11-21)19(25)20(2)12-18(22)24/h4-5,10,15H,6-9,11-12H2,1-3H3
• InChIKey: YBFDTAFSPIVKML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3-methoxy-4-methylphenyl)propanoyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[3-(3-methoxy-4-methylphenyl)propanoyl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[3-(3-methoxy-4-methylphenyl)propanoyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.405077
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15741439
• LogD (pH = 7.4): 0.15741447
• Log P: 0.15741447
• 摩尔折射率: 96.2943 cm^3
• 极化性: 37.07815 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 1.46
• LOG S: -3.07
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4