2-butanoyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 500106
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(=O)CCC)CC1
• Canonical SMILES: CCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H30N2O4/c1-4-7-18(24)23-13-11-21(15-23)10-6-12-22(20(21)25)14-16-8-5-9-17(26-2)19(16)27-3/h5,8-9H,4,6-7,10-15H2,1-3H3
• InChIKey: LNRKMZDLUFJOMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butanoyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-butanoyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-butyryl-7-(2,3-dimethoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9232076
• LogD (pH = 7.4): 1.9232079
• Log P: 1.923208
• 摩尔折射率: 103.6391 cm^3
• 极化性: 40.273373 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.66
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2