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

• ChemBase编号: 684399
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H26N2O4/c1-18(2,24)9-8-14-4-6-15(7-5-14)16(22)21-11-10-19(13-21)12-20(3)17(23)25-19/h4-7,24H,8-13H2,1-3H3
• InChIKey: MEGPAOLPNZIXKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(3-hydroxy-3-methylbutyl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[4-(3-hydroxy-3-methylbutyl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[4-(3-hydroxy-3-methylbutyl)benzoyl]-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): 1.4995456
• LogD (pH = 7.4): 1.4995457
• Log P: 1.4995457
• 摩尔折射率: 94.5598 cm^3
• 极化性: 36.273067 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4