(1R,5S,8S)-8-methoxy-N-(2-methoxy-5-phenylphenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 835649
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)Nc2cc(ccc2OC)c2ccccc2)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2OC)c1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-26-20-11-10-16(15-6-4-3-5-7-15)12-19(20)23-22(25)24-13-17-8-9-18(14-24)21(17)27-2/h3-7,10-12,17-18,21H,8-9,13-14H2,1-2H3,(H,23,25)/t17-,18+,21+
• InChIKey: CMBYGMUZLRUMCI-WGMWDUQUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-8-methoxy-N-(2-methoxy-5-phenylphenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-8-methoxy-N-(2-methoxy-5-phenylphenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-8-methoxy-N-(4-methoxybiphenyl-3-yl)-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.800401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.270424
• LogD (pH = 7.4): 3.2704077
• Log P: 3.2704241
• 摩尔折射率: 106.4966 cm^3
• 极化性: 41.937958 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.49
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4