8-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 616098
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)C1(CC1)c1ccc(cc1)OC)C2
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C19H23N3O4/c1-20-12-16(23)22-10-9-21(11-15(22)17(20)24)18(25)19(7-8-19)13-3-5-14(26-2)6-4-13/h3-6,15H,7-12H2,1-2H3
• InChIKey: BKXYPXFLHUKUEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.403976
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16530095
• LogD (pH = 7.4): -0.1653009
• Log P: -0.1653009
• 摩尔折射率: 93.9254 cm^3
• 极化性: 36.432648 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.77
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3