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

• ChemBase编号: 371077
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: N1(C(=O)CCCOCc2ccccc2)CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CCCOCc1ccccc1
• InChI: InChI=1S/C20H29NO4/c22-18-8-4-15-25-20(18)10-12-21(13-11-20)19(23)9-5-14-24-16-17-6-2-1-3-7-17/h1-3,6-7,18,22H,4-5,8-16H2
• InChIKey: LRLMFXJBLOQGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}butan-1-one
• IUPAC传统名: 4-(benzyloxy)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}butan-1-one
• 别名: 9-[4-(benzyloxy)butanoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1535065
• LogD (pH = 7.4): 1.1535065
• Log P: 1.1535066
• 摩尔折射率: 96.6483 cm^3
• 极化性: 37.865643 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.59
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6