7-[(2,3-dimethoxyphenyl)methyl]-2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 745844
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(c(OC)ccc4)OC)CCC3)CC2)c(onc1CC)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)c1c(C)onc1CC
• InChI: InChI=1S/C24H33N3O4/c1-5-19-21(17(2)31-25-19)23(28)27-13-11-24(16-27)10-7-12-26(15-24)14-18-8-6-9-20(29-3)22(18)30-4/h6,8-9H,5,7,10-16H2,1-4H3
• InChIKey: DOIATTGTNOGKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-dimethoxybenzyl)-2-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17383215
• LogD (pH = 7.4): 1.9359665
• Log P: 2.6241639
• 摩尔折射率: 121.0605 cm^3
• 极化性: 45.802593 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.02
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 3