1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-methoxyphenyl)butane-1,4-dione

• ChemBase编号: 371808
• 分子式: C21H29NO5
• 平均质量: 375.45866
• 单一同位素质量: 375.20457303
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)CCC(=O)c1ccc(cc1)OC)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCC(=O)c1ccc(cc1)OC)O
• InChI: InChI=1S/C21H29NO5/c1-3-27-19-14-18(24)21(19)10-12-22(13-11-21)20(25)9-8-17(23)15-4-6-16(26-2)7-5-15/h4-7,18-19,24H,3,8-14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: LTPMINWGIHRBLH-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• IUPAC传统名: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• 别名: 4-[(1S*,3R*)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]non-7-yl]-1-(4-methoxyphenyl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 14.553784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72228765
• LogD (pH = 7.4): 0.7222877
• Log P: 0.7222878
• 摩尔折射率: 101.8846 cm^3
• 极化性: 39.764683 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.47
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7