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

• ChemBase编号: 648461
• 分子式: C20H19F3N2O
• 平均质量: 360.3728696
• 单一同位素质量: 360.1449479
• SMILES: C(=O)(N1[C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C)c1ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H19F3N2O/c1-11-6-12(2-5-17(11)22)13-7-15-3-4-16(8-13)25(15)20(26)19-18(23)9-14(21)10-24-19/h2,5-6,9-10,13,15-16H,3-4,7-8H2,1H3/t13-,15+,16-
• InChIKey: NZTLXXILHLKLEO-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-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3R,5S)-8-(3,5-difluoropyridine-2-carbonyl)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-8-[(3,5-difluoro-2-pyridinyl)carbonyl]-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.177464
• LogD (pH = 7.4): 4.177464
• Log P: 4.177464
• 摩尔折射率: 91.7583 cm^3
• 极化性: 34.16064 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.9
• LOG S: -4.3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2