7-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 382725
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C1(=O)N(CC2(O1)CN(Cc1ccc(CCC(O)(C)C)cc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H28N2O3/c1-18(2,23)9-8-15-4-6-16(7-5-15)12-21-11-10-19(14-21)13-20(3)17(22)24-19/h4-7,23H,8-14H2,1-3H3
• InChIKey: DYWAYYDJAXJTKX-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[4.4]nonan-2-one
• IUPAC传统名: 7-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[4-(3-hydroxy-3-methylbutyl)benzyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-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): -0.78861606
• LogD (pH = 7.4): 0.9490791
• Log P: 2.14295
• 摩尔折射率: 94.2307 cm^3
• 极化性: 36.776634 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: 1.85
• LOG S: -2.2
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5