(3S,9aR)-3-(4-aminobutyl)-8-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 712718
• 分子式: C21H27FN6O2
• 平均质量: 414.4764832
• 单一同位素质量: 414.21795235
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(Cc1cn(nc1)c1cc(F)ccc1)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C21H27FN6O2/c22-16-4-3-5-17(10-16)28-13-15(11-24-28)12-26-8-9-27-19(14-26)20(29)25-18(21(27)30)6-1-2-7-23/h3-5,10-11,13,18-19H,1-2,6-9,12,14,23H2,(H,25,29)/t18-,19+/m0/s1
• InChIKey: HDYWKXAMYAYTPV-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.162747
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3999028
• LogD (pH = 7.4): -2.1653829
• Log P: 0.1661065
• 摩尔折射率: 111.2959 cm^3
• 极化性: 43.193184 Å^3
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.67
• LOG S: -0.56
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 7