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

• ChemBase编号: 542119
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(N1[C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC)c1n(ccc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccn1C
• InChI: InChI=1S/C20H24N2O2/c1-21-11-3-4-19(21)20(23)22-16-7-8-17(22)13-15(12-16)14-5-9-18(24-2)10-6-14/h3-6,9-11,15-17H,7-8,12-13H2,1-2H3/t15-,16+,17-
• InChIKey: OIUJRCVXBHJYQW-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-methoxyphenyl)-8-(1-methyl-1H-pyrrole-2-carbonyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-methoxyphenyl)-8-(1-methylpyrrole-2-carbonyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-methoxyphenyl)-8-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1336489
• LogD (pH = 7.4): 3.133649
• Log P: 3.133649
• 摩尔折射率: 94.593 cm^3
• 极化性: 36.175896 Å^3
• 极化表面积: 34.47 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: 2
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.22
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3