(8R,9aS)-2-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 472166
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CC[C@H](C2)O)Cc1n[nH]c2c1CCCCC2
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H24N4O3/c22-11-6-7-21-15(8-11)17(24)20(10-16(21)23)9-14-12-4-2-1-3-5-13(12)18-19-14/h11,15,22H,1-10H2,(H,18,19)/t11-,15+/m1/s1
• InChIKey: PWIFDOGARAQWPS-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-2-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-2-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-8-hydroxy-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-2-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-8-hydroxytetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 14.962618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46226484
• LogD (pH = 7.4): -0.46215436
• Log P: -0.46215293
• 摩尔折射率: 88.7625 cm^3
• 极化性: 33.67557 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.63
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2