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

• ChemBase编号: 539171
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC(C)C)CN(C(=O)c1cc(c(cc1)C)F)CC2
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(c(c1)F)C)C
• InChI: InChI=1S/C19H24FN3O3/c1-11(2)8-15-19(26)23-7-6-22(10-16(23)17(24)21-15)18(25)13-5-4-12(3)14(20)9-13/h4-5,9,11,15-16H,6-8,10H2,1-3H3,(H,21,24)/t15-,16+/m0/s1
• InChIKey: DTIHBHZZJFUUPH-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.391831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.632247
• LogD (pH = 7.4): 1.6318601
• Log P: 1.632252
• 摩尔折射率: 94.6659 cm^3
• 极化性: 35.886024 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: 2.63
• LOG S: -2.56
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2