N-[2-(4-fluorophenyl)-1-(1-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide

• ChemBase编号: 824171
• 分子式: C27H37FN2O5
• 平均质量: 488.5914832
• 单一同位素质量: 488.26865051
• SMILES: C1(C(=O)N2CCC(C(N(C(=O)COC)C)Cc3ccc(F)cc3)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)C1CC(=O)OC21CCCCC2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C27H37FN2O5/c1-29(24(31)18-34-2)23(16-19-6-8-21(28)9-7-19)20-10-14-30(15-11-20)26(33)22-17-25(32)35-27(22)12-4-3-5-13-27/h6-9,20,22-23H,3-5,10-18H2,1-2H3
• InChIKey: SQILIHKBEMZQEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.255932
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6474347
• LogD (pH = 7.4): 2.647435
• Log P: 2.647435
• 摩尔折射率: 129.1613 cm^3
• 极化性: 50.40435 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 3.3
• LOG S: -3.17
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6