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

• ChemBase编号: 690050
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(Cc1cn(nc1)c1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CC1CCCCC1
• InChI: InChI=1S/C25H33N5O3/c1-33-23-10-6-5-9-21(23)30-16-19(14-26-30)15-28-11-12-29-22(17-28)24(31)27-20(25(29)32)13-18-7-3-2-4-8-18/h5-6,9-10,14,16,18,20,22H,2-4,7-8,11-13,15,17H2,1H3,(H,27,31)/t20-,22+/m0/s1
• InChIKey: CKRWNOHGDUTZSE-RBBKRZOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.106948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5918535
• LogD (pH = 7.4): 2.3874526
• Log P: 2.4176602
• 摩尔折射率: 125.9049 cm^3
• 极化性: 49.306698 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.52
• LOG S: -2.64
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5