2-(4-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 435203
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)Cc1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H28N2O4/c23-18-11-16-3-4-17(12-18)22(16)13-15-1-5-19(6-2-15)26-14-20(24)21-7-9-25-10-8-21/h1-2,5-6,16-18,23H,3-4,7-14H2/t16-,17+,18+
• InChIKey: UIWJZUBVRGQBNH-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}phenoxy)-1-(morpholin-4-yl)ethanone
• 别名: (3-endo)-8-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.143142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7069063
• LogD (pH = 7.4): -1.1193866
• Log P: 0.50025487
• 摩尔折射率: 98.4443 cm^3
• 极化性: 38.65498 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.36
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5