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

• ChemBase编号: 538917
• 分子式: C18H22F2N4O3
• 平均质量: 380.3890864
• 单一同位素质量: 380.16599702
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(C(=O)c1cc(cc(c1)F)F)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H22F2N4O3/c19-12-7-11(8-13(20)9-12)17(26)23-5-6-24-15(10-23)16(25)22-14(18(24)27)3-1-2-4-21/h7-9,14-15H,1-6,10,21H2,(H,22,25)/t14-,15+/m0/s1
• InChIKey: LKLVHWIXGLAGAI-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.143921
• LogD (pH = 7.4): -2.6107059
• Log P: -0.7993266
• 摩尔折射率: 93.4797 cm^3
• 极化性: 35.428326 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -0.84
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5