8-(3-methoxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 364663
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)c1cc(c(cc1)C)OC
• Canonical SMILES: COc1cc(ccc1C)C(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C17H22N2O3/c1-12-3-4-13(9-14(12)22-2)16(21)19-7-5-17(6-8-19)10-15(20)18-11-17/h3-4,9H,5-8,10-11H2,1-2H3,(H,18,20)
• InChIKey: RPIKQONDNXERSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methoxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3-methoxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3-methoxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.01255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84328675
• LogD (pH = 7.4): 0.8432869
• Log P: 0.843287
• 摩尔折射率: 84.0986 cm^3
• 极化性: 31.942316 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.87
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2