1-[(1S,5R)-6-(2-hydroxy-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 838253
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)c2c(c(ccc2)C)O)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C17H22N2O3/c1-11-4-3-5-15(16(11)21)17(22)19-9-13-6-7-14(19)10-18(8-13)12(2)20/h3-5,13-14,21H,6-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: LWGCLCIHHUSMPX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(2-hydroxy-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(2-hydroxy-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 2-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-6-methylphenol

理论计算性质

JChem

• Acid pKa: 8.547914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7748079
• LogD (pH = 7.4): 1.7455589
• Log P: 1.7751944
• 摩尔折射率: 84.0946 cm^3
• 极化性: 31.874151 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.0
• LOG S: -1.68
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1