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

• ChemBase编号: 475475
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)c2cc(c(cc2)F)C)cc(n[nH]1)C1CC1
• Canonical SMILES: Cc1cc(ccc1F)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C21H24FN3O/c1-12-8-14(4-7-18(12)22)15-9-16-5-6-17(10-15)25(16)21(26)20-11-19(23-24-20)13-2-3-13/h4,7-8,11,13,15-17H,2-3,5-6,9-10H2,1H3,(H,23,24)/t15-,16+,17-
• InChIKey: RSNKYDWEYQEKLJ-BJWYYQGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6797285
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8591173
• LogD (pH = 7.4): 3.857014
• Log P: 3.8592339
• 摩尔折射率: 99.41 cm^3
• 极化性: 37.151108 Å^3
• 极化表面积: 48.99 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: -4.22
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3