(1R,5S,8S)-8-hydroxy-N-[2-(2-phenoxyethoxy)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 447689
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)Nc2c(OCCOc3ccccc3)cccc2)C[C@@H]2[C@@H]([C@H](C1)CC2)O
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccccc1OCCOc1ccccc1
• InChI: InChI=1S/C22H26N2O4/c25-21-16-10-11-17(21)15-24(14-16)22(26)23-19-8-4-5-9-20(19)28-13-12-27-18-6-2-1-3-7-18/h1-9,16-17,21,25H,10-15H2,(H,23,26)/t16-,17+,21+
• InChIKey: SWBMOGSOTMVXKZ-LFUKPOHLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-8-hydroxy-N-[2-(2-phenoxyethoxy)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-8-hydroxy-N-[2-(2-phenoxyethoxy)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-8-hydroxy-N-[2-(2-phenoxyethoxy)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.870755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6241217
• LogD (pH = 7.4): 2.624108
• Log P: 2.624122
• 摩尔折射率: 107.1614 cm^3
• 极化性: 41.1911 Å^3
• 极化表面积: 71.03 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: 2
• Log P: 2.45
• LOG S: -4.08
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6