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

• ChemBase编号: 761565
• 分子式: C24H30ClN5O2
• 平均质量: 455.9803
• 单一同位素质量: 455.20880291
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(Cc1cn(nc1)c1c(Cl)cccc1)CC2
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C24H30ClN5O2/c25-19-8-4-5-9-21(19)30-15-18(13-26-30)14-28-10-11-29-22(16-28)23(31)27-20(24(29)32)12-17-6-2-1-3-7-17/h4-5,8-9,13,15,17,20,22H,1-3,6-7,10-12,14,16H2,(H,27,31)/t20-,22+/m0/s1
• InChIKey: CTZGJCVEANNMIN-RBBKRZOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.866268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3447516
• LogD (pH = 7.4): 3.148406
• Log P: 3.1793761
• 摩尔折射率: 124.2465 cm^3
• 极化性: 48.668365 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 5.19
• LOG S: -3.16
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5