N-cycloheptyl-2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]acetamide

• ChemBase编号: 760939
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: C12(C(=O)N(CCC2)CCO)CN(CC(=O)NC2CCCCCC2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)CC(=O)NC1CCCCCC1
• InChI: InChI=1S/C19H33N3O3/c23-13-12-22-10-5-8-19(18(22)25)9-11-21(15-19)14-17(24)20-16-6-3-1-2-4-7-16/h16,23H,1-15H2,(H,20,24)
• InChIKey: OYPYBENSHXOLIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]acetamide
• IUPAC传统名: N-cycloheptyl-2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]acetamide
• 别名: N-cycloheptyl-2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.2700405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.122687
• LogD (pH = 7.4): -0.35066393
• Log P: 0.5905325
• 摩尔折射率: 97.312 cm^3
• 极化性: 38.1152 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.42
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5