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

• ChemBase编号: 458650
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)c2cc(c(cc2)F)C)c(nn(c1)C)C
• Canonical SMILES: Cn1cc(c(n1)C)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H24FN3O/c1-12-8-14(4-7-19(12)21)15-9-16-5-6-17(10-15)24(16)20(25)18-11-23(3)22-13(18)2/h4,7-8,11,15-17H,5-6,9-10H2,1-3H3/t15-,16+,17-
• InChIKey: UWGLHXVPOOQENS-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-8-(1,3-dimethylpyrazole-4-carbonyl)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-8-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-(4-fluoro-3-methylphenyl)-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): 3.2829685
• LogD (pH = 7.4): 3.2831109
• Log P: 3.2831125
• 摩尔折射率: 107.3493 cm^3
• 极化性: 35.95616 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: 2.74
• LOG S: -4.03
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2