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

• ChemBase编号: 675086
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(Cc1cn(nc1)c1ccccc1)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H28N6O2/c22-9-5-4-8-18-21(29)26-11-10-25(15-19(26)20(28)24-18)13-16-12-23-27(14-16)17-6-2-1-3-7-17/h1-3,6-7,12,14,18-19H,4-5,8-11,13,15,22H2,(H,24,28)/t18-,19+/m0/s1
• InChIKey: KQXGTJIGFZEJHA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(4-aminobutyl)-8-[(1-phenyl-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-phenylpyrazol-4-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(4-aminobutyl)-8-[(1-phenyl-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: 11.200499
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.580961
• LogD (pH = 7.4): -2.3120787
• Log P: 0.039642725
• 摩尔折射率: 111.0795 cm^3
• 极化性: 43.513138 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: 1.33
• LOG S: -0.21
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 7