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

• ChemBase编号: 451699
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccc(cc1)CO)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(cc1)CO)C
• InChI: InChI=1S/C20H28N2O4/c1-3-4-15(2)22-14-20(26-19(22)25)9-11-21(12-10-20)18(24)17-7-5-16(13-23)6-8-17/h5-8,15,23H,3-4,9-14H2,1-2H3
• InChIKey: VAKLABSBTAOAHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(hydroxymethyl)benzoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[4-(hydroxymethyl)benzoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[4-(hydroxymethyl)benzoyl]-3-(1-methylbutyl)-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): 1.8695978
• LogD (pH = 7.4): 1.8695979
• Log P: 1.8695979
• 摩尔折射率: 99.3046 cm^3
• 极化性: 38.17856 Å^3
• 极化表面积: 70.08 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: 1.43
• LOG S: -3.05
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5