2-ethyl-N-[(4-methylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 762521
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC)CC1)NCc1ccc(cc1)C
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)NCc2ccc(cc2)C)CCC1=O
• InChI: InChI=1S/C20H29N3O2/c1-3-22-15-20(9-8-18(22)24)10-12-23(13-11-20)19(25)21-14-17-6-4-16(2)5-7-17/h4-7H,3,8-15H2,1-2H3,(H,21,25)
• InChIKey: KUBHHZXFOXSWTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.38523
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7864399
• LogD (pH = 7.4): 1.7864401
• Log P: 1.7864401
• 摩尔折射率: 99.3972 cm^3
• 极化性: 38.124832 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.79
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3