3-hydroxy-3-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 548171
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CCC2(OCC2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC2(CC1)CCO2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H34N2O3/c1-18(2)20-6-4-19(5-7-20)16-25-12-3-8-23(27,21(25)26)17-24-13-9-22(10-14-24)11-15-28-22/h4-7,18,27H,3,8-17H2,1-2H3
• InChIKey: IYYLLAITJJJRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-(1-oxa-7-azaspiro[3.5]non-7-ylmethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.448279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3055977
• LogD (pH = 7.4): 0.04662313
• Log P: 2.055044
• 摩尔折射率: 111.2965 cm^3
• 极化性: 43.412937 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 4.4
• LOG S: -5.78
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5