8-cyclopropyl-N-(2,4-difluorophenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 482786
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Nc1c(cc(cc1)F)F)CCC2)C1CC1
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C19H23F2N3O2/c20-13-2-5-16(15(21)10-13)22-18(26)23-9-1-7-19(11-23)8-6-17(25)24(12-19)14-3-4-14/h2,5,10,14H,1,3-4,6-9,11-12H2,(H,22,26)
• InChIKey: DOJZIUQQAOROLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropyl-N-(2,4-difluorophenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: 8-cyclopropyl-N-(2,4-difluorophenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: 8-cyclopropyl-N-(2,4-difluorophenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.527803
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1161814
• LogD (pH = 7.4): 2.1161513
• Log P: 2.116182
• 摩尔折射率: 94.0432 cm^3
• 极化性: 35.06297 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.35
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2