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

• ChemBase编号: 606859
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)C1(c3ccccc3)CCCC1)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c23-16-12-20-17(24)15-13-21(10-11-22(15)16)18(25)19(8-4-5-9-19)14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,20,24)
• InChIKey: XZXBVLDBHGQIOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.448332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6578311
• LogD (pH = 7.4): 0.6577972
• Log P: 0.6578316
• 摩尔折射率: 91.7675 cm^3
• 极化性: 35.728413 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.9
• LOG S: -4.17
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2