N-(2-chloro-6-methylphenyl)-8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 528151
• 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)Nc1c(Cl)cccc1C)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-14-4-2-5-16(21)18(14)22-19(26)23-11-3-9-20(12-23)10-8-17(25)24(13-20)15-6-7-15/h2,4-5,15H,3,6-13H2,1H3,(H,22,26)
• InChIKey: PMPHPZCGHSJTFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-6-methylphenyl)-8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-(2-chloro-6-methylphenyl)-8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: N-(2-chloro-6-methylphenyl)-8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.153512
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9482439
• LogD (pH = 7.4): 2.948237
• Log P: 2.948244
• 摩尔折射率: 103.4564 cm^3
• 极化性: 39.288765 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: 2.57
• LOG S: -4.13
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2