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

• ChemBase编号: 690518
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CN(C(=O)c1ccc(cc1)c1ccccc1)CC2
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H27N3O3/c1-16(2)14-20-24(30)27-13-12-26(15-21(27)22(28)25-20)23(29)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16,20-21H,12-15H2,1-2H3,(H,25,28)/t20-,21-/m1/s1
• InChIKey: PKWLLIHPAIDNCC-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.248488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6233532
• LogD (pH = 7.4): 2.6232994
• Log P: 2.623354
• 摩尔折射率: 114.5445 cm^3
• 极化性: 45.32027 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -3.19
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3