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

• ChemBase编号: 634291
• 分子式: C21H21F2N3O3
• 平均质量: 401.4065464
• 单一同位素质量: 401.15509799
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(Cc1cc(c(cc1)F)F)CC2
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H21F2N3O3/c22-16-6-3-14(9-17(16)23)11-25-7-8-26-19(12-25)20(28)24-18(21(26)29)10-13-1-4-15(27)5-2-13/h1-6,9,18-19,27H,7-8,10-12H2,(H,24,28)/t18-,19+/m0/s1
• InChIKey: AOVWECUYPOMNSS-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3327055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5610739
• LogD (pH = 7.4): 1.9891454
• Log P: 2.0035877
• 摩尔折射率: 102.4383 cm^3
• 极化性: 38.995537 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 2.54
• LOG S: -1.45
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4