N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-5-hydroxy-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 408916
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: c1c(occ(c1=O)O)C(=O)NCCC1CN(C2CCCC2)CCO1
• Canonical SMILES: O=C(c1occ(c(=O)c1)O)NCCC1OCCN(C1)C1CCCC1
• InChI: InChI=1S/C17H24N2O5/c20-14-9-16(24-11-15(14)21)17(22)18-6-5-13-10-19(7-8-23-13)12-3-1-2-4-12/h9,11-13,21H,1-8,10H2,(H,18,22)
• InChIKey: OOQGNSPYBWSEDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-5-hydroxy-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-5-hydroxy-4-oxopyran-2-carboxamide
• 别名: N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-5-hydroxy-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.057197
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3097291
• LogD (pH = 7.4): 0.310171
• Log P: 0.5109991
• 摩尔折射率: 89.9695 cm^3
• 极化性: 34.243446 Å^3
• 极化表面积: 88.1 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: 2
• Log P: -0.39
• LOG S: -2.63
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 5