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

• ChemBase编号: 692664
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)C)[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C23H24FN3O/c1-14-9-15(3-7-20(14)24)17-10-18-5-6-19(11-17)27(18)23(28)16-4-8-22-21(12-16)25-13-26(22)2/h3-4,7-9,12-13,17-19H,5-6,10-11H2,1-2H3/t17-,18+,19-
• InChIKey: GBNNPPUZKOINQU-REPLKXPHSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 5-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-methyl-1,3-benzodiazole
• 别名: 5-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.163603
• LogD (pH = 7.4): 4.2328367
• Log P: 4.2338166
• 摩尔折射率: 107.6616 cm^3
• 极化性: 41.67992 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.62
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2