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

• ChemBase编号: 517908
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccccc1)CN(C(=O)c1cc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-15-6-5-9-17(12-15)21(27)24-10-11-25-19(14-24)20(26)23-18(22(25)28)13-16-7-3-2-4-8-16/h2-9,12,18-19H,10-11,13-14H2,1H3,(H,23,26)/t18-,19-/m1/s1
• InChIKey: PXSCVXAVBPQIAP-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.109491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8917651
• LogD (pH = 7.4): 1.8916911
• Log P: 1.8917662
• 摩尔折射率: 105.3949 cm^3
• 极化性: 40.216843 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.38
• LOG S: -2.36
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3