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

• ChemBase编号: 429568
• 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)c1cc(Cl)ccc1)CC2
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C24H30ClN5O2/c25-19-7-4-8-20(12-19)30-15-18(13-26-30)14-28-9-10-29-22(16-28)23(31)27-21(24(29)32)11-17-5-2-1-3-6-17/h4,7-8,12-13,15,17,21-22H,1-3,5-6,9-11,14,16H2,(H,27,31)/t21-,22+/m0/s1
• InChIKey: WPEUFYIGYLGGPO-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-{[1-(3-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-(3-chlorophenyl)pyrazol-4-yl]methyl}-3-(cyclohexylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-{[1-(3-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: 11.129668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3320935
• LogD (pH = 7.4): 3.147438
• Log P: 3.1793761
• 摩尔折射率: 124.2465 cm^3
• 极化性: 48.65553 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: -3.4
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5