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

• ChemBase编号: 714041
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C[C@H]2CC3)c2cc(c(cc2)F)C)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C19H22FN3O/c1-11-7-13(3-6-17(11)20)14-9-15-4-5-16(10-14)23(15)19(24)18-8-12(2)21-22-18/h3,6-8,14-16H,4-5,9-10H2,1-2H3,(H,21,22)/t14-,15+,16-
• InChIKey: UFOOBMGRRBIJKH-MUJYYYPQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.839953
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0792556
• LogD (pH = 7.4): 3.0779
• Log P: 3.0794377
• 摩尔折射率: 92.0108 cm^3
• 极化性: 34.20019 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.27
• LOG S: -3.53
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2