8-[4-(hydroxymethyl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 717203
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccc(cc1)CO)CC2)C
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C16H20N2O4/c1-17-11-16(22-15(17)21)6-8-18(9-7-16)14(20)13-4-2-12(10-19)3-5-13/h2-5,19H,6-11H2,1H3
• InChIKey: WTQZMRITTOIUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(hydroxymethyl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[4-(hydroxymethyl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[4-(hydroxymethyl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.891486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1291237
• LogD (pH = 7.4): 0.12912384
• Log P: 0.12912385
• 摩尔折射率: 81.0122 cm^3
• 极化性: 30.84252 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.29
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2