(1S,5R)-3-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 709716
• 分子式: C16H19FN2O3
• 平均质量: 306.3320632
• 单一同位素质量: 306.1379707
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3cc(c(cc3)O)F)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C16H19FN2O3/c1-18-12-4-3-11(16(18)22)8-19(9-12)15(21)7-10-2-5-14(20)13(17)6-10/h2,5-6,11-12,20H,3-4,7-9H2,1H3/t11-,12+/m0/s1
• InChIKey: HKZXBDWLTATVFP-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-fluoro-4-hydroxyphenyl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8476761
• LogD (pH = 7.4): 0.80776095
• Log P: 0.84821
• 摩尔折射率: 78.7232 cm^3
• 极化性: 30.045666 Å^3
• 极化表面积: 60.85 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: 0.65
• LOG S: -1.41
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2