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

• ChemBase编号: 682327
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)CC(C)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)C
• InChI: InChI=1S/C22H33N3O4/c1-15(2)10-18-22(27)25-9-8-24(13-19(25)21(26)23(18)3)12-16-6-7-20(29-5)17(11-16)14-28-4/h6-7,11,15,18-19H,8-10,12-14H2,1-5H3/t18-,19+/m0/s1
• InChIKey: MDMBEDNKWKCEHY-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.636473
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43372995
• LogD (pH = 7.4): 1.4980189
• Log P: 1.5613145
• 摩尔折射率: 112.0062 cm^3
• 极化性: 43.64854 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 3.32
• LOG S: -0.08
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4