(1S,5R)-6-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 692254
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C21H27N3O2/c1-20(2)10-15-11-21(3,12-20)13-24(15)19(25)18-9-17(22-23-18)14-5-7-16(26-4)8-6-14/h5-9,15H,10-13H2,1-4H3,(H,22,23)/t15-,21-/m1/s1
• InChIKey: PXDALUCCJQWWQE-QVKFZJNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.426592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.581965
• LogD (pH = 7.4): 3.5780704
• Log P: 3.5820367
• 摩尔折射率: 102.2971 cm^3
• 极化性: 40.403324 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.33
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3