(7S,9aR)-7-(cyclohexylmethyl)-N-(3-fluorophenyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 719804
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(C(=O)Nc1cc(F)ccc1)CC2
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C21H27FN4O3/c22-15-7-4-8-16(12-15)23-21(29)25-9-10-26-18(13-25)19(27)24-17(20(26)28)11-14-5-2-1-3-6-14/h4,7-8,12,14,17-18H,1-3,5-6,9-11,13H2,(H,23,29)(H,24,27)/t17-,18+/m0/s1
• InChIKey: WHQMTZUVPQUTQC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (7S,9aR)-7-(cyclohexylmethyl)-N-(3-fluorophenyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: (7S,9aR)-7-(cyclohexylmethyl)-N-(3-fluorophenyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• 别名: (7S,9aR)-7-(cyclohexylmethyl)-N-(3-fluorophenyl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.569113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.042332
• LogD (pH = 7.4): 2.0420744
• Log P: 2.0423353
• 摩尔折射率: 106.0868 cm^3
• 极化性: 40.256676 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 3.59
• LOG S: -3.21
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3