(1S,6R)-9-{[3-(2-hydroxyethoxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 400952
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C16H22N2O3/c19-6-7-21-15-3-1-2-12(8-15)11-18-13-4-5-14(18)10-17-16(20)9-13/h1-3,8,13-14,19H,4-7,9-11H2,(H,17,20)/t13-,14+/m1/s1
• InChIKey: NFRONLZJPQRCLV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[3-(2-hydroxyethoxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[3-(2-hydroxyethoxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[3-(2-hydroxyethoxy)benzyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.251918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5775986
• LogD (pH = 7.4): -0.9282235
• Log P: 0.5524055
• 摩尔折射率: 79.7715 cm^3
• 极化性: 31.31839 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.9
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5