4-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(3-methoxyphenyl)benzamide

• ChemBase编号: 676556
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)Cc1ccc(C(=O)Nc2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1ccc(cc1)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C22H26N2O3/c1-27-21-4-2-3-17(11-21)23-22(26)16-7-5-15(6-8-16)14-24-18-9-10-19(24)13-20(25)12-18/h2-8,11,18-20,25H,9-10,12-14H2,1H3,(H,23,26)/t18-,19+,20+
• InChIKey: PGFYDYUHQNJKPL-PMOLBWCYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(3-methoxyphenyl)benzamide
• IUPAC传统名: 4-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(3-methoxyphenyl)benzamide
• 别名: 4-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}-N-(3-methoxyphenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.84052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5067554
• LogD (pH = 7.4): 1.0884283
• Log P: 2.6922474
• 摩尔折射率: 107.2031 cm^3
• 极化性: 40.86981 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.56
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5