(3S,9aR)-8-(3,5-dichlorobenzoyl)-3-[(1R)-1-hydroxyethyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 692364
• 分子式: C16H17Cl2N3O4
• 平均质量: 386.22988
• 单一同位素质量: 385.0596114
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](O)C)CN(C(=O)c1cc(cc(c1)Cl)Cl)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C16H17Cl2N3O4/c1-8(22)13-16(25)21-3-2-20(7-12(21)14(23)19-13)15(24)9-4-10(17)6-11(18)5-9/h4-6,8,12-13,22H,2-3,7H2,1H3,(H,19,23)/t8-,12-,13+/m1/s1
• InChIKey: KGRBTTAXCSWJPJ-WQHBLYJGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-(3,5-dichlorobenzoyl)-3-[(1R)-1-hydroxyethyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-(3,5-dichlorobenzoyl)-3-[(1R)-1-hydroxyethyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(3,5-dichlorobenzoyl)-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: 9.24359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2997034
• LogD (pH = 7.4): 0.2943007
• Log P: 0.2997729
• 摩尔折射率: 91.3068 cm^3
• 极化性: 35.28448 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -1.78
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2