(1R,3S,5S)-3-(4-methoxyphenyl)-8-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-8-azabicyclo[3.2.1]octane

• ChemBase编号: 452645
• 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@@H](C[C@@H]2CC3)c2ccc(cc2)OC)cn(nc1)C(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C21H27N3O2/c1-14(2)23-13-17(12-22-23)21(25)24-18-6-7-19(24)11-16(10-18)15-4-8-20(26-3)9-5-15/h4-5,8-9,12-14,16,18-19H,6-7,10-11H2,1-3H3/t16-,18+,19-
• InChIKey: CFMUSKIADLPUAV-GGPHIMKMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-methoxyphenyl)-8-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-8-(1-isopropylpyrazole-4-carbonyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-8-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1113188
• LogD (pH = 7.4): 3.1113307
• Log P: 3.1113307
• 摩尔折射率: 113.1308 cm^3
• 极化性: 38.961662 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.96
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4