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

• ChemBase编号: 325259
• 分子式: C20H23FN2O
• 平均质量: 326.4078232
• 单一同位素质量: 326.17944159
• SMILES: C(=O)(N1[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C)c1n(ccc1)C
• Canonical SMILES: Fc1ccc(cc1C)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccn1C
• InChI: InChI=1S/C20H23FN2O/c1-13-10-14(5-8-18(13)21)15-11-16-6-7-17(12-15)23(16)20(24)19-4-3-9-22(19)2/h3-5,8-10,15-17H,6-7,11-12H2,1-2H3/t15-,16+,17-
• InChIKey: BZMXTEHVQIGDLB-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-(1-methyl-1H-pyrrole-2-carbonyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-(1-methylpyrrole-2-carbonyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-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: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9474435
• LogD (pH = 7.4): 3.9474437
• Log P: 3.9474437
• 摩尔折射率: 93.3874 cm^3
• 极化性: 35.078957 Å^3
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.74
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 2