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

• ChemBase编号: 760528
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: N1(C(=O)C2OCCNC2)[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)C1CNCCO1
• InChI: InChI=1S/C19H25FN2O2/c1-12-8-13(2-5-17(12)20)14-9-15-3-4-16(10-14)22(15)19(23)18-11-21-6-7-24-18/h2,5,8,14-16,18,21H,3-4,6-7,9-11H2,1H3/t14-,15+,16-,18?
• InChIKey: CEOSQQNGUXWBNR-NUDRIIIVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-(morpholine-2-carbonyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-(morpholine-2-carbonyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-(morpholin-2-ylcarbonyl)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• Acid pKa: 17.934336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1782952
• LogD (pH = 7.4): 1.8746845
• Log P: 2.3716142
• 摩尔折射率: 90.138 cm^3
• 极化性: 35.100475 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.44
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2