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

• ChemBase编号: 778897
• 分子式: C22H22FN3O4
• 平均质量: 411.4261832
• 单一同位素质量: 411.15943442
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)CN(C(=O)c1ccc(cc1)F)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O4/c1-30-17-8-2-14(3-9-17)12-18-22(29)26-11-10-25(13-19(26)20(27)24-18)21(28)15-4-6-16(23)7-5-15/h2-9,18-19H,10-13H2,1H3,(H,24,27)/t18-,19+/m0/s1
• InChIKey: NFNMZJZGXAGGHH-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.262922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3633687
• LogD (pH = 7.4): 1.3628484
• Log P: 1.3633755
• 摩尔折射率: 107.0333 cm^3
• 极化性: 40.70143 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: 2.01
• LOG S: -2.11
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3