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

• ChemBase编号: 606751
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)C)C)CN(Cc1cc(c(cc1)OC)COC)CC2
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN2[C@H](C1)C(=O)N([C@H](C2=O)C)C
• InChI: InChI=1S/C19H27N3O4/c1-13-18(23)22-8-7-21(11-16(22)19(24)20(13)2)10-14-5-6-17(26-4)15(9-14)12-25-3/h5-6,9,13,16H,7-8,10-12H2,1-4H3/t13-,16+/m0/s1
• InChIKey: ZRYMAFXTPRTZSG-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.641937
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8203804
• LogD (pH = 7.4): 0.24390863
• Log P: 0.30720434
• 摩尔折射率: 98.3326 cm^3
• 极化性: 38.13685 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: 0.94
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3