(1R,3R,5S)-8-(3,5-difluoropyridine-2-carbonyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 738623
• 分子式: C20H20F2N2O2
• 平均质量: 358.3818064
• 单一同位素质量: 358.14928433
• SMILES: C(=O)(N1[C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC)c1ncc(cc1F)F
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C20H20F2N2O2/c1-26-17-6-2-12(3-7-17)13-8-15-4-5-16(9-13)24(15)20(25)19-18(22)10-14(21)11-23-19/h2-3,6-7,10-11,13,15-16H,4-5,8-9H2,1H3/t13-,15+,16-
• InChIKey: WLQQAPZUHCPJCO-RBVVOMGSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-8-(3,5-difluoropyridine-2-carbonyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3R,5S)-8-(3,5-difluoropyridine-2-carbonyl)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-8-[(3,5-difluoro-2-pyridinyl)carbonyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3636696
• LogD (pH = 7.4): 3.3636696
• Log P: 3.3636696
• 摩尔折射率: 92.9639 cm^3
• 极化性: 35.20184 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.78
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3