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

• ChemBase编号: 343911
• 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)C(C)C)CN(Cc1cn(nc1)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-14(2)18-20(27)24-9-8-23(13-17(24)19(26)22-18)11-15-10-21-25(12-15)16-6-4-3-5-7-16/h3-7,10,12,14,17-18H,8-9,11,13H2,1-2H3,(H,22,26)/t17-,18+/m1/s1
• InChIKey: OGKIGPKDHJQIDI-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-isopropyl-8-[(1-phenylpyrazol-4-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-isopropyl-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: 11.017242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46218073
• LogD (pH = 7.4): 1.3042789
• Log P: 1.3387365
• 摩尔折射率: 102.7629 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -1.16
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3