(1R,5S,8S)-8-methoxy-N-{4-[2-(pyridin-2-yl)ethoxy]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 478372
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)Nc2ccc(cc2)OCCc2ncccc2)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc(cc1)OCCc1ccccn1
• InChI: InChI=1S/C22H27N3O3/c1-27-21-16-5-6-17(21)15-25(14-16)22(26)24-19-7-9-20(10-8-19)28-13-11-18-4-2-3-12-23-18/h2-4,7-10,12,16-17,21H,5-6,11,13-15H2,1H3,(H,24,26)/t16-,17+,21+
• InChIKey: UBMZIDCISASJFZ-LFUKPOHLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-8-methoxy-N-{4-[2-(pyridin-2-yl)ethoxy]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-8-methoxy-N-{4-[2-(pyridin-2-yl)ethoxy]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-8-methoxy-N-[4-(2-pyridin-2-ylethoxy)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.029915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2605271
• LogD (pH = 7.4): 2.4454744
• Log P: 2.4484842
• 摩尔折射率: 107.9933 cm^3
• 极化性: 41.447292 Å^3
• 极化表面积: 63.69 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: 1.75
• LOG S: -2.18
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6