(3S,9aR)-8-(3,5-difluorobenzoyl)-3-[(4-methoxyphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 840949
• 分子式: C22H21F2N3O4
• 平均质量: 429.4166464
• 单一同位素质量: 429.15001261
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)CN(C(=O)c1cc(cc(c1)F)F)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C22H21F2N3O4/c1-31-17-4-2-13(3-5-17)8-18-22(30)27-7-6-26(12-19(27)20(28)25-18)21(29)14-9-15(23)11-16(24)10-14/h2-5,9-11,18-19H,6-8,12H2,1H3,(H,25,28)/t18-,19+/m0/s1
• InChIKey: ISDFBIFFENRIRK-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-(3,5-difluorobenzoyl)-3-[(4-methoxyphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-(3,5-difluorobenzoyl)-3-[(4-methoxyphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(3,5-difluorobenzoyl)-3-(4-methoxybenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 9.674958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5060517
• LogD (pH = 7.4): 1.5040406
• Log P: 1.5060774
• 摩尔折射率: 107.2497 cm^3
• 极化性: 40.456863 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.46
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3