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

• ChemBase编号: 522659
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(Cc1cn(nc1)c1ccccc1)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-2-6-17-20(27)24-10-9-23(14-18(24)19(26)22-17)12-15-11-21-25(13-15)16-7-4-3-5-8-16/h3-5,7-8,11,13,17-18H,2,6,9-10,12,14H2,1H3,(H,22,26)/t17-,18+/m0/s1
• InChIKey: VLOAMDROMMAWDJ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-[(1-phenylpyrazol-4-yl)methyl]-3-propyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-propyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.0535345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54177654
• LogD (pH = 7.4): 1.3838828
• Log P: 1.4183323
• 摩尔折射率: 102.8923 cm^3
• 极化性: 40.14467 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -1.3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3