N-cyclopentyl-5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 500266
• 分子式: C15H26N2O3
• 平均质量: 282.37854
• 单一同位素质量: 282.1943427
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)NC1CCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)NC1CCCC1
• InChI: InChI=1S/C15H26N2O3/c18-13-6-3-11-20-15(13)7-9-17(10-8-15)14(19)16-12-4-1-2-5-12/h12-13,18H,1-11H2,(H,16,19)
• InChIKey: CMUDLSZPBLDFOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-cyclopentyl-5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
• 别名: N-cyclopentyl-5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.967192
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3223128
• LogD (pH = 7.4): 0.3223134
• Log P: 0.32231355
• 摩尔折射率: 76.1145 cm^3
• 极化性: 29.856655 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.52
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1