N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 600885
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC)CC1)Nc1cc(ccc1C)Cl
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)Nc2cc(Cl)ccc2C)CCC1=O
• InChI: InChI=1S/C19H26ClN3O2/c1-3-22-13-19(7-6-17(22)24)8-10-23(11-9-19)18(25)21-16-12-15(20)5-4-14(16)2/h4-5,12H,3,6-11,13H2,1-2H3,(H,21,25)
• InChIKey: XADHJTXBHSITCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.246972
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.68358
• LogD (pH = 7.4): 2.6835794
• Log P: 2.6835802
• 摩尔折射率: 101.1478 cm^3
• 极化性: 38.157352 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: 3.12
• LOG S: -4.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2