2-(3-{[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]methyl}phenoxy)acetamide

• ChemBase编号: 842987
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)Cc1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C
• InChI: InChI=1S/C18H27N3O2/c1-20(2)18-14-6-7-15(18)11-21(10-14)9-13-4-3-5-16(8-13)23-12-17(19)22/h3-5,8,14-15,18H,6-7,9-12H2,1-2H3,(H2,19,22)/t14-,15+,18+
• InChIKey: BSQYLDLNEUPBNZ-HWWDLCQESA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[(8-syn)-8-(dimethylamino)-3-azabicyclo[3.2.1]oct-3-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.523653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5472546
• LogD (pH = 7.4): -2.0143268
• Log P: 0.94973934
• 摩尔折射率: 91.4524 cm^3
• 极化性: 35.903008 Å^3
• 极化表面积: 58.8 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: 1
• Log P: 1.05
• LOG S: -2.41
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6