8-[2-(dimethylamino)benzoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 637860
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(N(C)C)cccc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccccc1N(C)C)C
• InChI: InChI=1S/C21H31N3O3/c1-5-8-16(2)24-15-21(27-20(24)26)11-13-23(14-12-21)19(25)17-9-6-7-10-18(17)22(3)4/h6-7,9-10,16H,5,8,11-15H2,1-4H3
• InChIKey: WCOZNEZMMFFTRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)benzoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(dimethylamino)benzoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[2-(dimethylamino)benzoyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.744656
• LogD (pH = 7.4): 2.7449872
• Log P: 2.7449915
• 摩尔折射率: 106.9173 cm^3
• 极化性: 40.533215 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.09
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5