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

• ChemBase编号: 460836
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: N1(C(=O)Cc2cc(F)ccc2)CCC2(OC(CNC(=O)c3ncccc3)CC2)CC1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C23H26FN3O3/c24-18-5-3-4-17(14-18)15-21(28)27-12-9-23(10-13-27)8-7-19(30-23)16-26-22(29)20-6-1-2-11-25-20/h1-6,11,14,19H,7-10,12-13,15-16H2,(H,26,29)
• InChIKey: PYIUKGBFEJPPIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[2-(3-fluorophenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-({8-[2-(3-fluorophenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-2-carboxamide
• 别名: N-({8-[2-(3-fluorophenyl)acetyl]-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): 1.7888227
• LogD (pH = 7.4): 1.7888398
• Log P: 1.78884
• 摩尔折射率: 110.3091 cm^3
• 极化性: 42.25466 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: 3.6
• LOG S: -6.03
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5