1-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-oxopropyl)azepan-2-one

• ChemBase编号: 525403
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: N1(C(=O)CCN2C(=O)CCCCC2)CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CCN1CCCCCC1=O
• InChI: InChI=1S/C18H30N2O4/c21-15-5-4-14-24-18(15)8-12-20(13-9-18)17(23)7-11-19-10-3-1-2-6-16(19)22/h15,21H,1-14H2
• InChIKey: VROOYOPUHCUOTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-oxopropyl)azepan-2-one
• IUPAC传统名: 1-(3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-oxopropyl)azepan-2-one
• 别名: 1-[3-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-3-oxopropyl]-2-azepanone

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): -0.4509732
• LogD (pH = 7.4): -0.45097312
• Log P: -0.450973
• 摩尔折射率: 90.6248 cm^3
• 极化性: 35.46769 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.29
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3