(1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 472681
• 分子式: C15H17FN2O3
• 平均质量: 292.3054832
• 单一同位素质量: 292.12232063
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C15H17FN2O3/c16-12-5-9(1-4-13(12)19)6-15(21)18-10-2-3-11(18)8-17-14(20)7-10/h1,4-5,10-11,19H,2-3,6-8H2,(H,17,20)/t10-,11+/m1/s1
• InChIKey: OAQFNSYFKCYRPV-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 8.4069
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.57554257
• LogD (pH = 7.4): 0.53562695
• Log P: 0.5760764
• 摩尔折射率: 73.5938 cm^3
• 极化性: 28.219528 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.59
• LOG S: -2.11
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2