2-{4-[3-(1,2-oxazinan-2-yl)propanoyl]morpholin-3-yl}acetic acid

• ChemBase编号: 865474
• 分子式: C13H22N2O5
• 平均质量: 286.32418
• 单一同位素质量: 286.15287181
• SMILES: N1(C(=O)CCN2OCCCC2)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)CCN1CCCCO1
• InChI: InChI=1S/C13H22N2O5/c16-12(3-5-14-4-1-2-7-20-14)15-6-8-19-10-11(15)9-13(17)18/h11H,1-10H2,(H,17,18)
• InChIKey: UCPHDTAMVGIQEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(1,2-oxazinan-2-yl)propanoyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[3-(1,2-oxazinan-2-yl)propanoyl]morpholin-3-yl}acetic acid
• 别名: {4-[3-(1,2-oxazinan-2-yl)propanoyl]morpholin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.0928555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3262897
• LogD (pH = 7.4): -3.9991653
• Log P: -1.0628719
• 摩尔折射率: 70.4096 cm^3
• 极化性: 27.96946 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.99
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5