(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-3-ol

• ChemBase编号: 645058
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1n2c(cc1CN1C[C@H]([C@H](c3cc4c(OCO4)cc3)CC1)O)CNCC2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C19H24N4O3/c24-17-11-22(10-14-8-15-9-20-4-6-23(15)21-14)5-3-16(17)13-1-2-18-19(7-13)26-12-25-18/h1-2,7-8,16-17,20,24H,3-6,9-12H2/t16-,17+/m0/s1
• InChIKey: BEEMEMYBXXSIOW-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.470596
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0133374
• LogD (pH = 7.4): 0.03755554
• Log P: 0.62827235
• 摩尔折射率: 107.9754 cm^3
• 极化性: 37.828903 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.41
• LOG S: -0.44
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 3