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

• ChemBase编号: 481870
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](O)C)CN(C(=O)c1ccc(cc1)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O4/c1-14(26)19-22(29)25-12-11-24(13-18(25)20(27)23-19)21(28)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,14,18-19,26H,11-13H2,1H3,(H,23,27)/t14-,18-,19+/m1/s1
• InChIKey: VBWGRKXZLZQXQD-ZMYBRWDISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.723737
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7389065
• LogD (pH = 7.4): 0.7387264
• Log P: 0.7389089
• 摩尔折射率: 106.8334 cm^3
• 极化性: 42.25716 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.17
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3