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

• ChemBase编号: 564956
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC)CC1)Nc1c(ccc(c1)C)OC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)Nc2cc(C)ccc2OC)CCC1=O
• InChI: InChI=1S/C20H29N3O3/c1-4-22-14-20(8-7-18(22)24)9-11-23(12-10-20)19(25)21-16-13-15(2)5-6-17(16)26-3/h5-6,13H,4,7-12,14H2,1-3H3,(H,21,25)
• InChIKey: RHUJQEKZPXEDSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.888545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9218639
• LogD (pH = 7.4): 1.9218508
• Log P: 1.9218642
• 摩尔折射率: 102.8062 cm^3
• 极化性: 38.80199 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3