(3S,9aR)-8-(3-chlorobenzoyl)-3-(cyclohexylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 824146
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(C(=O)c1cc(Cl)ccc1)CC2
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H26ClN3O3/c22-16-8-4-7-15(12-16)20(27)24-9-10-25-18(13-24)19(26)23-17(21(25)28)11-14-5-2-1-3-6-14/h4,7-8,12,14,17-18H,1-3,5-6,9-11,13H2,(H,23,26)/t17-,18+/m0/s1
• InChIKey: IVRFBYQEDRZPBT-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4501495
• LogD (pH = 7.4): 2.4498599
• Log P: 2.4501534
• 摩尔折射率: 106.2139 cm^3
• 极化性: 41.093063 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -3.15
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3