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

• ChemBase编号: 433928
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)OC)Cc1c(OCC(=O)N2CCCCC2)cccc1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1OCC(=O)N1CCCCC1
• InChI: InChI=1S/C22H32N2O3/c1-26-22-18-9-10-19(22)15-23(14-18)13-17-7-3-4-8-20(17)27-16-21(25)24-11-5-2-6-12-24/h3-4,7-8,18-19,22H,2,5-6,9-16H2,1H3/t18-,19+,22+
• InChIKey: VPOUUJPPGLOEBD-NGRWLJPCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethanone
• 别名: (8-syn)-8-methoxy-3-[2-(2-oxo-2-piperidin-1-ylethoxy)benzyl]-3-azabicyclo[3.2.1]octane

理论计算性质

JChem

• Acid pKa: 16.586203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9526702
• LogD (pH = 7.4): 0.693676
• Log P: 2.1818376
• 摩尔折射率: 106.4122 cm^3
• 极化性: 41.705757 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.81
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6