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

• ChemBase编号: 619318
• 分子式: C23H24FN3O4
• 平均质量: 425.4527632
• 单一同位素质量: 425.17508448
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)CN(C(=O)c1cc(c(cc1)C)F)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C23H24FN3O4/c1-14-3-6-16(12-18(14)24)22(29)26-9-10-27-20(13-26)21(28)25-19(23(27)30)11-15-4-7-17(31-2)8-5-15/h3-8,12,19-20H,9-11,13H2,1-2H3,(H,25,28)/t19-,20+/m0/s1
• InChIKey: HSVUEPPEFNFCTL-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.241159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8767898
• LogD (pH = 7.4): 1.8762426
• Log P: 1.8767968
• 摩尔折射率: 112.0745 cm^3
• 极化性: 42.46007 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: 2.51
• LOG S: -2.57
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3