(3S,9aR)-3-(cyclohexylmethyl)-8-(2,5-difluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 507170
• 分子式: C21H25F2N3O3
• 平均质量: 405.4383064
• 单一同位素质量: 405.18639812
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(C(=O)c1c(ccc(c1)F)F)CC2
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C21H25F2N3O3/c22-14-6-7-16(23)15(11-14)20(28)25-8-9-26-18(12-25)19(27)24-17(21(26)29)10-13-4-2-1-3-5-13/h6-7,11,13,17-18H,1-5,8-10,12H2,(H,24,27)/t17-,18+/m0/s1
• InChIKey: YJDBUINEDQLFSG-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(cyclohexylmethyl)-8-(2,5-difluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(cyclohexylmethyl)-8-(2,5-difluorobenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(cyclohexylmethyl)-8-(2,5-difluorobenzoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

Provided by Chembridge

• Log P: 3.5
• LOG S: -3.04
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 101.8419 cm^3
• 极化性: 38.65931 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
• Acid pKa: 9.910365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1314976
• LogD (pH = 7.4): 2.1303265
• Log P: 2.1315126