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

• ChemBase编号: 358316
• 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)CCN(Cc1ccc(CCC(O)(C)C)cc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-19(2,24)9-8-16-4-6-17(7-5-16)14-22-12-10-20(11-13-22)15-21(3)18(23)25-20/h4-7,24H,8-15H2,1-3H3
• InChIKey: CIHFPEKAMYMAOP-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[4.5]decan-2-one
• IUPAC传统名: 8-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[4-(3-hydroxy-3-methylbutyl)benzyl]-3-methyl-1-oxa-3,8-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): -0.73953485
• LogD (pH = 7.4): 0.99507797
• Log P: 2.2029097
• 摩尔折射率: 99.0961 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: 2.35
• LOG S: -2.73
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5