(3S,9aR)-3-[(benzyloxy)methyl]-8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 741707
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(Cc1cc(c(cc1)OC)COC)CC2
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)COCc1ccccc1
• InChI: InChI=1S/C25H31N3O5/c1-31-16-20-12-19(8-9-23(20)32-2)13-27-10-11-28-22(14-27)24(29)26-21(25(28)30)17-33-15-18-6-4-3-5-7-18/h3-9,12,21-22H,10-11,13-17H2,1-2H3,(H,26,29)/t21-,22+/m0/s1
• InChIKey: LYEUNIFYIMVHMW-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.683062
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3442896
• LogD (pH = 7.4): 1.3500131
• Log P: 1.404218
• 摩尔折射率: 124.3434 cm^3
• 极化性: 48.40873 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -1.49
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7