(1R,5R)-N-(3-methoxy-4-methylphenyl)-3-azabicyclo[3.3.1]nonane-3-carboxamide

• ChemBase编号: 566003
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)Nc2cc(c(cc2)C)OC)C[C@H]2C[C@H](C1)CCC2
• Canonical SMILES: COc1cc(ccc1C)NC(=O)N1C[C@@H]2CCC[C@@H](C1)C2
• InChI: InChI=1S/C17H24N2O2/c1-12-6-7-15(9-16(12)21-2)18-17(20)19-10-13-4-3-5-14(8-13)11-19/h6-7,9,13-14H,3-5,8,10-11H2,1-2H3,(H,18,20)
• InChIKey: QAXRGHQGDMUBRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-(3-methoxy-4-methylphenyl)-3-azabicyclo[3.3.1]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N-(3-methoxy-4-methylphenyl)-3-azabicyclo[3.3.1]nonane-3-carboxamide
• 别名: (1R*,5S*)-N-(3-methoxy-4-methylphenyl)-3-azabicyclo[3.3.1]nonane-3-carboxamide

理论计算性质

JChem

• Log P: 3.2416675
• 摩尔折射率: 84.7795 cm^3
• 极化性: 32.05728 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.390793
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2416675
• LogD (pH = 7.4): 3.241667

Provided by Chembridge

• Log P: 3.77
• LOG S: -4.52
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1