8-[(2,3-dimethoxyphenyl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 445606
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(c(OC)ccc1)OC)CC2)CCC(C)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCC2(CC1)OC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C21H32N2O4/c1-16(2)8-11-23-15-21(27-20(23)24)9-12-22(13-10-21)14-17-6-5-7-18(25-3)19(17)26-4/h5-7,16H,8-15H2,1-4H3
• InChIKey: QSHZIRGBYPTOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-dimethoxyphenyl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2,3-dimethoxyphenyl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,3-dimethoxybenzyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5527301
• LogD (pH = 7.4): 2.284865
• Log P: 2.8354535
• 摩尔折射率: 105.2158 cm^3
• 极化性: 41.275387 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.07
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7