2-(benzyloxy)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 464626
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(C(=O)COCc2ccccc2)CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)COCc1ccccc1
• InChI: InChI=1S/C18H25NO4/c20-16-7-4-12-23-18(16)8-10-19(11-9-18)17(21)14-22-13-15-5-2-1-3-6-15/h1-3,5-6,16,20H,4,7-14H2
• InChIKey: KYNVZBFEHRBCST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-[(benzyloxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6278327
• LogD (pH = 7.4): 0.6278326
• Log P: 0.6278327
• 摩尔折射率: 87.1939 cm^3
• 极化性: 34.18914 Å^3
• 极化表面积: 59.0 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: 1.96
• LOG S: -3.2
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4