N-({8-[4-(3-fluorophenyl)benzoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-2-carboxamide

• ChemBase编号: 675916
• 分子式: C28H28FN3O3
• 平均质量: 473.5386232
• 单一同位素质量: 473.21146999
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)c3ncccc3)CC2)CC1)c1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)C(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C28H28FN3O3/c29-23-5-3-4-22(18-23)20-7-9-21(10-8-20)27(34)32-16-13-28(14-17-32)12-11-24(35-28)19-31-26(33)25-6-1-2-15-30-25/h1-10,15,18,24H,11-14,16-17,19H2,(H,31,33)
• InChIKey: QEDPVJOZQXCLJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[4-(3-fluorophenyl)benzoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-({8-[4-(3-fluorophenyl)benzoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-2-carboxamide
• 别名: N-({8-[(3'-fluoro-4-biphenylyl)carbonyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.548863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4558825
• LogD (pH = 7.4): 3.4558997
• Log P: 3.4559
• 摩尔折射率: 131.3939 cm^3
• 极化性: 51.097427 Å^3
• 极化表面积: 71.53 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: 3.58
• LOG S: -8.12
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5