4-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyridin-2-amine

• ChemBase编号: 862047
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: N1(C(=O)c2cc(ncc2)N)[C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: Nc1nccc(c1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H22FN3O/c1-12-8-13(2-5-18(12)21)15-9-16-3-4-17(10-15)24(16)20(25)14-6-7-23-19(22)11-14/h2,5-8,11,15-17H,3-4,9-10H2,1H3,(H2,22,23)/t15-,16+,17-
• InChIKey: SCMFQRICHBNORV-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyridin-2-amine
• IUPAC传统名: 4-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyridin-2-amine
• 别名: 4-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.153396
• LogD (pH = 7.4): 3.2700145
• Log P: 3.2717416
• 摩尔折射率: 96.7114 cm^3
• 极化性: 35.855816 Å^3
• 极化表面积: 59.22 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: 2.85
• LOG S: -4.11
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 2