7-(cyclobutylmethyl)-2-(3-hydroxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 540899
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CCO)CC1
• Canonical SMILES: OCCC(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C16H26N2O3/c19-10-5-14(20)18-9-7-16(12-18)6-2-8-17(15(16)21)11-13-3-1-4-13/h13,19H,1-12H2
• InChIKey: XMCQANANEZNDDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(3-hydroxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(3-hydroxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(3-hydroxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.771118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.01388213
• LogD (pH = 7.4): 0.013883455
• Log P: 0.013883473
• 摩尔折射率: 79.8168 cm^3
• 极化性: 31.078163 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.89
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4