8-(3,4-dimethylbenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 663172
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(c(cc1)C)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C21H30N2O3/c1-5-6-17(4)23-14-21(26-20(23)25)9-11-22(12-10-21)19(24)18-8-7-15(2)16(3)13-18/h7-8,13,17H,5-6,9-12,14H2,1-4H3
• InChIKey: OWDZCIJOQJBTEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,4-dimethylbenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3,4-dimethylbenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3,4-dimethylbenzoyl)-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6637902
• LogD (pH = 7.4): 3.6637905
• Log P: 3.6637905
• 摩尔折射率: 102.5711 cm^3
• 极化性: 39.233776 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.84
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4