8-[(2,6-dimethoxyphenyl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 854648
• 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(OC)cccc1OC)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)Cc1c(OC)cccc1OC)C
• InChI: InChI=1S/C21H32N2O4/c1-5-7-16(2)23-15-21(27-20(23)24)10-12-22(13-11-21)14-17-18(25-3)8-6-9-19(17)26-4/h6,8-9,16H,5,7,10-15H2,1-4H3
• InChIKey: BTUCOFRNBXJAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,6-dimethoxyphenyl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2,6-dimethoxyphenyl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,6-dimethoxybenzyl)-3-(1-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): 0.8309745
• LogD (pH = 7.4): 2.521551
• Log P: 2.9650095
• 摩尔折射率: 105.086 cm^3
• 极化性: 41.2741 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: 3.65
• LOG S: -4.05
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7