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

• ChemBase编号: 631447
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(Cc1cc(c(cc1)OC)COC)CC2
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CC1CCCCC1
• InChI: InChI=1S/C24H35N3O4/c1-30-16-19-12-18(8-9-22(19)31-2)14-26-10-11-27-21(15-26)23(28)25-20(24(27)29)13-17-6-4-3-5-7-17/h8-9,12,17,20-21H,3-7,10-11,13-16H2,1-2H3,(H,25,28)/t20-,21+/m0/s1
• InChIKey: HWWXJUZFYLDEQH-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(cyclohexylmethyl)-8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(cyclohexylmethyl)-8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(cyclohexylmethyl)-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: 11.13158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1476903
• LogD (pH = 7.4): 2.1535535
• Log P: 2.2076185
• 摩尔折射率: 119.1103 cm^3
• 极化性: 46.6017 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: 3.92
• LOG S: -1.76
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5