(1R,3R,5S)-8-(3-fluorobenzoyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 825649
• 分子式: C21H22FNO2
• 平均质量: 339.4032832
• 单一同位素质量: 339.16345717
• SMILES: N1(C(=O)c2cc(F)ccc2)[C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc(c1)F
• InChI: InChI=1S/C21H22FNO2/c1-25-20-9-5-14(6-10-20)16-12-18-7-8-19(13-16)23(18)21(24)15-3-2-4-17(22)11-15/h2-6,9-11,16,18-19H,7-8,12-13H2,1H3/t16-,18+,19-
• InChIKey: XHEKTXVBXVZYAX-GGPHIMKMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-8-(3-fluorobenzoyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3R,5S)-8-(3-fluorobenzoyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-8-(3-fluorobenzoyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0527897
• LogD (pH = 7.4): 4.0527897
• Log P: 4.0527897
• 摩尔折射率: 95.2764 cm^3
• 极化性: 36.35607 Å^3
• 极化表面积: 29.54 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.72
• 极化表面积: 29.54 Å^2