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

• ChemBase编号: 601746
• 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)[C@H](CC)C)CN(Cc1cc(c(cc1)OC)COC)CC2
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)[C@H](CC)C
• InChI: InChI=1S/C21H31N3O4/c1-5-14(2)19-21(26)24-9-8-23(12-17(24)20(25)22-19)11-15-6-7-18(28-4)16(10-15)13-27-3/h6-7,10,14,17,19H,5,8-9,11-13H2,1-4H3,(H,22,25)/t14-,17+,19-/m0/s1
• InChIKey: FAYAHPWWRWMZIZ-YJLNNSPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.037158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3556638
• LogD (pH = 7.4): 1.3615067
• Log P: 1.4155922
• 摩尔折射率: 107.0325 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: -0.68
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4