7-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 368933
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H26N2O4/c1-18(2,24)10-8-14-4-6-15(7-5-14)16(22)21-11-3-9-19(13-21)12-20-17(23)25-19/h4-7,24H,3,8-13H2,1-2H3,(H,20,23)
• InChIKey: WJKQKYVCORFNGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.784503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7932321
• LogD (pH = 7.4): 1.7932307
• Log P: 1.7932323
• 摩尔折射率: 94.3077 cm^3
• 极化性: 36.273067 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.52
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4