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

• ChemBase编号: 455629
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Nc1cc(c(cc1)C)Cl)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C20H26ClN3O2/c1-14-3-4-15(11-17(14)21)22-19(26)23-10-2-8-20(12-23)9-7-18(25)24(13-20)16-5-6-16/h3-4,11,16H,2,5-10,12-13H2,1H3,(H,22,26)
• InChIKey: OPCPXJRLXTZBHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.480729
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9482439
• LogD (pH = 7.4): 2.9482439
• Log P: 2.948244
• 摩尔折射率: 103.4564 cm^3
• 极化性: 39.275 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: 3.09
• LOG S: -4.58
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2