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

• ChemBase编号: 391231
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(C(=O)c1ccc(cc1)F)CC2
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O3/c22-16-8-6-15(7-9-16)20(27)24-10-11-25-18(13-24)19(26)23-17(21(25)28)12-14-4-2-1-3-5-14/h6-9,14,17-18H,1-5,10-13H2,(H,23,26)/t17-,18+/m0/s1
• InChIKey: ZMPGAKGHEQWVQR-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5234995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.988807
• LogD (pH = 7.4): 1.9885212
• Log P: 1.9888107
• 摩尔折射率: 101.6255 cm^3
• 极化性: 38.903072 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: 3.33
• LOG S: -2.78
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3