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

• ChemBase编号: 590868
• 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)COCc1ccccc1)CN(C(=O)c1cc(c(cc1)C)F)CC2
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C23H24FN3O4/c1-15-7-8-17(11-18(15)24)22(29)26-9-10-27-20(12-26)21(28)25-19(23(27)30)14-31-13-16-5-3-2-4-6-16/h2-8,11,19-20H,9-10,12-14H2,1H3,(H,25,28)/t19-,20+/m0/s1
• InChIKey: BKBXGTYSRYFAKB-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.072185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6988211
• LogD (pH = 7.4): 1.6980139
• Log P: 1.6988314
• 摩尔折射率: 111.8998 cm^3
• 极化性: 42.472885 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.03
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5