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

• ChemBase编号: 354324
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NCCc1c(F)cccc1)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)NCCc1ccccc1F
• InChI: InChI=1S/C21H28FN3O2/c22-18-5-2-1-4-16(18)9-12-23-20(27)24-13-3-10-21(14-24)11-8-19(26)25(15-21)17-6-7-17/h1-2,4-5,17H,3,6-15H2,(H,23,27)
• InChIKey: XNPHHIWJIBXEAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.750802
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9690452
• LogD (pH = 7.4): 1.9690459
• Log P: 1.9690459
• 摩尔折射率: 101.636 cm^3
• 极化性: 38.999493 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.26
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4