N-(3-chloro-4-fluorophenyl)-6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 521640
• 分子式: C18H23ClFN3O2
• 平均质量: 367.8455232
• 单一同位素质量: 367.14628289
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H23ClFN3O2/c1-12(2)23-8-3-6-18(16(23)24)7-9-22(11-18)17(25)21-13-4-5-15(20)14(19)10-13/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,21,25)
• InChIKey: OCJSWXCONUJLFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-7-isopropyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(3-chloro-4-fluorophenyl)-7-isopropyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.398606
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7968009
• LogD (pH = 7.4): 2.796801
• Log P: 2.7968013
• 摩尔折射率: 96.1926 cm^3
• 极化性: 36.15157 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: 3.14
• LOG S: -4.56
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2