(1S,3R)-1-ethoxy-3-hydroxy-N-[(4-methoxyphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase编号: 728205
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)NCc1ccc(cc1)OC)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)NCc1ccc(cc1)OC)O
• InChI: InChI=1S/C19H28N2O4/c1-3-25-17-12-16(22)19(17)8-10-21(11-9-19)18(23)20-13-14-4-6-15(24-2)7-5-14/h4-7,16-17,22H,3,8-13H2,1-2H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: BMZRDWOZHUJKIJ-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.530846
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.75778955
• LogD (pH = 7.4): 0.7577896
• Log P: 0.7577896
• 摩尔折射率: 95.3602 cm^3
• 极化性: 37.157356 Å^3
• 极化表面积: 71.03 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: 1.47
• LOG S: -3.0
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5