(1R,3s,6r,8S)-4-[7-fluoro-2-(1H-pyrazol-4-yl)quinoline-4-carbonyl]-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 776735
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: N1(C(=O)c2c3c(nc(c4c[nH]nc4)c2)cc(cc3)F)[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)c1c[nH]nc1
• InChI: InChI=1S/C23H23FN4O/c24-17-1-2-19-20(9-21(27-22(19)8-17)16-10-25-26-11-16)23(29)28-12-15-4-13-3-14(5-15)7-18(28)6-13/h1-2,8-11,13-15,18H,3-7,12H2,(H,25,26)/t13-,14+,15+,18-
• InChIKey: IXRIGADJMCWZOA-OUPMTCJGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-[7-fluoro-2-(1H-pyrazol-4-yl)quinoline-4-carbonyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-[7-fluoro-2-(1H-pyrazol-4-yl)quinoline-4-carbonyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3S*,6R*,8S*)-4-{[7-fluoro-2-(1H-pyrazol-4-yl)quinolin-4-yl]carbonyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• Acid pKa: 12.238988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7098162
• LogD (pH = 7.4): 3.7098703
• Log P: 3.7098773
• 摩尔折射率: 108.5683 cm^3
• 极化性: 43.42376 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2