N-(3-chloro-4-fluorophenyl)-8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 524102
• 分子式: C19H23ClFN3O2
• 平均质量: 379.8562232
• 单一同位素质量: 379.14628289
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Nc1cc(c(cc1)F)Cl)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H23ClFN3O2/c20-15-10-13(2-5-16(15)21)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: TWUIAPDMLGJABC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: N-(3-chloro-4-fluorophenyl)-8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.401459
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5775244
• LogD (pH = 7.4): 2.5775244
• Log P: 2.5775247
• 摩尔折射率: 98.6316 cm^3
• 极化性: 37.267857 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: 2.89
• LOG S: -4.44
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2