(3S,9aR)-2-methyl-3-(2-methylpropyl)-8-(naphthalene-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 833332
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)CC(C)C)CCN(C(=O)c1cc3c(cc1)cccc3)C2
• Canonical SMILES: CC(C[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C23H27N3O3/c1-15(2)12-19-23(29)26-11-10-25(14-20(26)22(28)24(19)3)21(27)18-9-8-16-6-4-5-7-17(16)13-18/h4-9,13,15,19-20H,10-12,14H2,1-3H3/t19-,20+/m0/s1
• InChIKey: PGBHOFIIZLKWFH-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-2-methyl-3-(2-methylpropyl)-8-(naphthalene-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-2-methyl-3-(2-methylpropyl)-8-(naphthalene-2-carbonyl)-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-isobutyl-2-methyl-8-(2-naphthoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.365412
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1892815
• LogD (pH = 7.4): 2.1892815
• Log P: 2.1892815
• 摩尔折射率: 110.7552 cm^3
• 极化性: 43.719357 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 3.68
• LOG S: -2.13
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2