(1S,5R)-6-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 604555
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN1[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C22H31N3O2/c1-21(2)9-16-10-22(3,13-21)14-25(16)12-15-11-23-24-20(15)18-7-6-17(26-4)8-19(18)27-5/h6-8,11,16H,9-10,12-14H2,1-5H3,(H,23,24)/t16-,22-/m1/s1
• InChIKey: YVWINWDPKAAMJO-OPAMFIHVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-6-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• Acid pKa: 14.310694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7248484
• LogD (pH = 7.4): 1.868022
• Log P: 4.1477685
• 摩尔折射率: 108.5537 cm^3
• 极化性: 43.468998 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.4
• LOG S: -4.54
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3