2-hydroxy-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 441900
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)C(=O)CO
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CO
• InChI: InChI=1S/C17H24N2O3/c1-22-16-6-3-13(4-7-16)8-18-9-14-2-5-15(11-18)19(10-14)17(21)12-20/h3-4,6-7,14-15,20H,2,5,8-12H2,1H3/t14-,15+/m0/s1
• InChIKey: IKLOQNGKRJXUBN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-hydroxy-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 2-[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.631242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1038241
• LogD (pH = 7.4): -0.33060232
• Log P: 0.5838233
• 摩尔折射率: 84.9088 cm^3
• 极化性: 33.157677 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4