(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-ol

• ChemBase编号: 363632
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C20H20N4O4/c1-12-7-21-19-15(8-22-24(19)9-12)20(26)23-5-4-14(16(25)10-23)13-2-3-17-18(6-13)28-11-27-17/h2-3,6-9,14,16,25H,4-5,10-11H2,1H3/t14-,16+/m0/s1
• InChIKey: POVIFLCKCPODGS-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.467729
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.361856
• LogD (pH = 7.4): 1.3618592
• Log P: 1.3618592
• 摩尔折射率: 111.5236 cm^3
• 极化性: 38.206886 Å^3
• 极化表面积: 89.19 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: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.16
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 2