(1S,4S)-2-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 496398
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: C1Oc2c(O1)cc(cc2)c1n[nH]cc1CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C17H19N3O2/c1-3-14-5-11(1)8-20(14)9-13-7-18-19-17(13)12-2-4-15-16(6-12)22-10-21-15/h2,4,6-7,11,14H,1,3,5,8-10H2,(H,18,19)/t11-,14-/m0/s1
• InChIKey: CKDISEJECPOKAC-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• Log P: 2.676709
• 摩尔折射率: 83.3714 cm^3
• 极化性: 33.50516 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.477417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6173377
• LogD (pH = 7.4): 0.86455584

Provided by Chembridge

• Log P: 2.4
• LOG S: -2.41
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1