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

• ChemBase编号: 435828
• 分子式: C14H15FN2O3
• 平均质量: 278.2789032
• 单一同位素质量: 278.10667057
• SMILES: N1(C(=O)c2cc(c(cc2)F)O)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1ccc(c(c1)O)F
• InChI: InChI=1S/C14H15FN2O3/c15-11-4-1-8(5-12(11)18)14(20)17-9-2-3-10(17)7-16-13(19)6-9/h1,4-5,9-10,18H,2-3,6-7H2,(H,16,19)/t9-,10+/m1/s1
• InChIKey: NZROPTVRSLTEIF-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7499695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.59349567
• LogD (pH = 7.4): 0.4371423
• Log P: 0.595911
• 摩尔折射率: 69.5424 cm^3
• 极化性: 26.193403 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.04
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1