7-(cyclopropylmethyl)-N-(2-methoxy-5-methylphenyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 636230
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Nc2c(ccc(c2)C)OC)CC1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1)C
• InChI: InChI=1S/C21H29N3O3/c1-15-4-7-18(27-2)17(12-15)22-20(26)24-11-9-21(14-24)8-3-10-23(19(21)25)13-16-5-6-16/h4,7,12,16H,3,5-6,8-11,13-14H2,1-2H3,(H,22,26)
• InChIKey: BYEFOBOLSGKSOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-N-(2-methoxy-5-methylphenyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-(cyclopropylmethyl)-N-(2-methoxy-5-methylphenyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 7-(cyclopropylmethyl)-N-(2-methoxy-5-methylphenyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.81
• 极化表面积: 61.88 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.884378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4129977
• LogD (pH = 7.4): 2.4129856
• Log P: 2.4129992
• 摩尔折射率: 105.4504 cm^3
• 极化性: 39.91681 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4