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

• ChemBase编号: 561084
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)Cc1ccccc1)CCN(C(=O)c1cc(ccc1)C)C2
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCN2[C@H](C1)C(=O)N([C@H](C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C23H25N3O3/c1-16-7-6-10-18(13-16)21(27)25-11-12-26-20(15-25)22(28)24(2)19(23(26)29)14-17-8-4-3-5-9-17/h3-10,13,19-20H,11-12,14-15H2,1-2H3/t19-,20+/m0/s1
• InChIKey: VAHIANILHVDCBS-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.349716
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1154423
• LogD (pH = 7.4): 2.1154423
• Log P: 2.1154423
• 摩尔折射率: 110.2916 cm^3
• 极化性: 42.05597 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: 3.12
• LOG S: -1.62
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3