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

• ChemBase编号: 514751
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC(C)C)CN(Cc1cc(c(cc1)OC)COC)CC2
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CC(C)C
• InChI: InChI=1S/C21H31N3O4/c1-14(2)9-17-21(26)24-8-7-23(12-18(24)20(25)22-17)11-15-5-6-19(28-4)16(10-15)13-27-3/h5-6,10,14,17-18H,7-9,11-13H2,1-4H3,(H,22,25)/t17-,18+/m0/s1
• InChIKey: RJYOKQCJTJULKO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(2-methylpropyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-isobutyl-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: 11.073281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27771
• LogD (pH = 7.4): 1.2835608
• Log P: 1.3376385
• 摩尔折射率: 107.1095 cm^3
• 极化性: 41.810562 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -1.05
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4