1-[(1R,5R)-6-{[4-(2-hydroxyethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 830924
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C18H26N2O3/c1-14(22)19-11-16-2-5-17(13-19)20(12-16)10-15-3-6-18(7-4-15)23-9-8-21/h3-4,6-7,16-17,21H,2,5,8-13H2,1H3/t16-,17+/m0/s1
• InChIKey: KMSCOZVGUCRVFK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-{[4-(2-hydroxyethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-{[4-(2-hydroxyethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 2-(4-{[(1R*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9618886
• LogD (pH = 7.4): -0.18820268
• Log P: 0.7109694
• 摩尔折射率: 89.4989 cm^3
• 极化性: 34.997173 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 0.85
• LOG S: -2.25
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5