N-[2-(2,4-difluorophenyl)-1-(1-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}piperidin-4-yl)ethyl]-N-methylpropanamide

• ChemBase编号: 385211
• 分子式: C27H36F2N2O4
• 平均质量: 490.5825464
• 单一同位素质量: 490.26431408
• SMILES: C1(C(=O)N2CCC(C(N(C(=O)CC)C)Cc3c(cc(cc3)F)F)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)C1CC(=O)OC21CCCCC2)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C27H36F2N2O4/c1-3-24(32)30(2)23(15-19-7-8-20(28)16-22(19)29)18-9-13-31(14-10-18)26(34)21-17-25(33)35-27(21)11-5-4-6-12-27/h7-8,16,18,21,23H,3-6,9-15,17H2,1-2H3
• InChIKey: IAOKYAFNEXGWRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-(1-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}piperidin-4-yl)ethyl]-N-methylpropanamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-(1-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}piperidin-4-yl)ethyl]-N-methylpropanamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-4-piperidinyl}ethyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 18.267626
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.664794
• LogD (pH = 7.4): 3.6647944
• Log P: 3.6647944
• 摩尔折射率: 127.5512 cm^3
• 极化性: 49.402264 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.43
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5