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

• ChemBase编号: 407700
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)C)C)CN(CC2)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN2[C@H](C1)C(=O)N([C@H](C2=O)C)C
• InChI: InChI=1S/C17H23N3O2/c1-12-4-6-14(7-5-12)10-19-8-9-20-15(11-19)17(22)18(3)13(2)16(20)21/h4-7,13,15H,8-11H2,1-3H3/t13-,15+/m0/s1
• InChIKey: QGGGMBHCGCKIBH-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.641937
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5052518
• LogD (pH = 7.4): 0.92531604
• Log P: 1.1025202
• 摩尔折射率: 85.3435 cm^3
• 极化性: 32.99194 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: 0.72
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2