8-(2-phenylpyrimidine-5-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 530105
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)c1cnc(nc1)c1ccccc1)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C18H17N5O3/c24-15-10-21-17(25)14-11-22(6-7-23(14)15)18(26)13-8-19-16(20-9-13)12-4-2-1-3-5-12/h1-5,8-9,14H,6-7,10-11H2,(H,21,25)
• InChIKey: LRRJXGMWOYEVGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-phenylpyrimidine-5-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(2-phenylpyrimidine-5-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(2-phenylpyrimidin-5-yl)carbonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.856431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35414138
• LogD (pH = 7.4): -0.35427564
• Log P: -0.35413688
• 摩尔折射率: 103.3162 cm^3
• 极化性: 35.542454 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.06
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 2