7-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 765909
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(=O)N(CC2(O1)CN(Cc1ccc(CCC(O)(C)C)cc1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-19(2,24)11-9-16-5-7-17(8-6-16)13-22-12-4-10-20(15-22)14-21(3)18(23)25-20/h5-8,24H,4,9-15H2,1-3H3
• InChIKey: DQCBHRBMLGGGSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26097322
• LogD (pH = 7.4): 2.0158637
• Log P: 2.6603127
• 摩尔折射率: 98.8753 cm^3
• 极化性: 38.617462 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.63
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5