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

• ChemBase编号: 407006
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)c2cc(c(cc2)F)C)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C23H25FN4O/c1-14-10-15(5-8-19(14)24)16-11-17-6-7-18(12-16)28(17)23(29)21-13-20(25-26-21)22-4-3-9-27(22)2/h3-5,8-10,13,16-18H,6-7,11-12H2,1-2H3,(H,25,26)/t16-,17+,18-
• InChIKey: SPHNUULFOUWLBC-BCDXTJNWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.340415
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2046328
• LogD (pH = 7.4): 4.199873
• Log P: 4.2047043
• 摩尔折射率: 111.7165 cm^3
• 极化性: 42.828445 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.5
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3