(1R,3S)-1-hydroxy-3-methoxy-N-(4-methylphenyl)-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase编号: 417616
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)Nc1ccc(cc1)C)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)Nc1ccc(cc1)C)O
• InChI: InChI=1S/C17H24N2O3/c1-12-3-5-13(6-4-12)18-16(21)19-9-7-17(8-10-19)14(20)11-15(17)22-2/h3-6,14-15,20H,7-11H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: PMOQRBIIBQJXJG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-1-hydroxy-3-methoxy-N-(4-methylphenyl)-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC传统名: (1R,3S)-1-hydroxy-3-methoxy-N-(4-methylphenyl)-7-azaspiro[3.5]nonane-7-carboxamide
• 别名: (1R*,3S*)-1-hydroxy-3-methoxy-N-(4-methylphenyl)-7-azaspiro[3.5]nonane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.744185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3651696
• LogD (pH = 7.4): 1.3651694
• Log P: 1.3651696
• 摩尔折射率: 86.1354 cm^3
• 极化性: 32.702923 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.39
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2