8-(5-chloro-2-methylbenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 479608
• 分子式: C20H27ClN2O3
• 平均质量: 378.89298
• 单一同位素质量: 378.17102041
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(ccc(c1)Cl)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cc(Cl)ccc1C)C
• InChI: InChI=1S/C20H27ClN2O3/c1-4-5-15(3)23-13-20(26-19(23)25)8-10-22(11-9-20)18(24)17-12-16(21)7-6-14(17)2/h6-7,12,15H,4-5,8-11,13H2,1-3H3
• InChIKey: RHUKOOHWHQAIFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloro-2-methylbenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-chloro-2-methylbenzoyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(5-chloro-2-methylbenzoyl)-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): 3.7544136
• LogD (pH = 7.4): 3.7544136
• Log P: 3.7544136
• 摩尔折射率: 102.3347 cm^3
• 极化性: 39.361168 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: 3.87
• LOG S: -5.27
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4