2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 385009
• 分子式: C15H26N2O4
• 平均质量: 298.37794
• 单一同位素质量: 298.18925732
• SMILES: C(=O)(N1CCOCC1)CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCOCC1)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C15H26N2O4/c18-13-2-1-9-21-15(13)3-5-16(6-4-15)12-14(19)17-7-10-20-11-8-17/h13,18H,1-12H2
• InChIKey: SKCYEBDWMLNRKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-1-(morpholin-4-yl)ethanone
• 别名: 9-[2-(4-morpholinyl)-2-oxoethyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1544929
• LogD (pH = 7.4): -1.5557804
• Log P: -1.2495208
• 摩尔折射率: 78.6314 cm^3
• 极化性: 30.957958 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.73
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 2