7-(4-methoxy-2-methylbenzoyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 675299
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1c(cc(cc1)OC)C)CCC2)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H22N2O4/c1-12-9-13(22-3)5-6-14(12)15(20)19-8-4-7-17(11-19)10-18(2)16(21)23-17/h5-6,9H,4,7-8,10-11H2,1-3H3
• InChIKey: CMSZSXMMUQCYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-methoxy-2-methylbenzoyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(4-methoxy-2-methylbenzoyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-(4-methoxy-2-methylbenzoyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7096264
• LogD (pH = 7.4): 1.7096267
• Log P: 1.7096267
• 摩尔折射率: 85.4799 cm^3
• 极化性: 32.661327 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.8
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2