N-(2,3-dimethylphenyl)-7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 615147
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)Nc2c(c(ccc2)C)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C20H29N3O3/c1-15-6-4-7-17(16(15)2)21-19(25)23-11-9-20(14-23)8-5-10-22(18(20)24)12-13-26-3/h4,6-7H,5,8-14H2,1-3H3,(H,21,25)
• InChIKey: CDKQCZHOSLFLMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(2,3-dimethylphenyl)-7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.60863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2565389
• LogD (pH = 7.4): 2.2565389
• Log P: 2.256539
• 摩尔折射率: 103.1299 cm^3
• 极化性: 38.741817 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3