8-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 783679
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: C1(=O)OC2(CCN(Cc3ccc(CCC(O)(C)C)cc3)CC2)CO1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCC2(CC1)COC(=O)O2)(O)C
• InChI: InChI=1S/C19H27NO4/c1-18(2,22)8-7-15-3-5-16(6-4-15)13-20-11-9-19(10-12-20)14-23-17(21)24-19/h3-6,22H,7-14H2,1-2H3
• InChIKey: DYYVUMVZNLECIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[4-(3-hydroxy-3-methylbutyl)benzyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2250818
• LogD (pH = 7.4): 1.5120836
• Log P: 2.7083943
• 摩尔折射率: 92.2496 cm^3
• 极化性: 36.336796 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.19
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5