8-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 333472
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ccc(CCC(O)(C)C)cc1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H32N2O3/c1-20(2,25)11-9-17-5-7-18(8-6-17)15-23-13-4-10-21(12-14-23)16-22(3)19(24)26-21/h5-8,25H,4,9-16H2,1-3H3
• InChIKey: UBTCBITUVGPMFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[4-(3-hydroxy-3-methylbutyl)benzyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-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): -0.55620456
• LogD (pH = 7.4): 0.95130706
• Log P: 2.7202723
• 摩尔折射率: 103.7407 cm^3
• 极化性: 40.458794 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: 2.45
• LOG S: -2.91
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5