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

• ChemBase编号: 555302
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(C(=O)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H27N3O3/c25-19-18-14-23(20(26)16-9-5-2-6-10-16)11-12-24(18)21(27)17(22-19)13-15-7-3-1-4-8-15/h2,5-6,9-10,15,17-18H,1,3-4,7-8,11-14H2,(H,22,25)/t17-,18+/m0/s1
• InChIKey: OWRZLPKVKJNEGH-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.20827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8461078
• LogD (pH = 7.4): 1.846049
• Log P: 1.8461087
• 摩尔折射率: 101.4091 cm^3
• 极化性: 39.19038 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: 3.11
• LOG S: -2.42
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3