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

• ChemBase编号: 384925
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: C12(C(=O)N(CCC2)CCO)CN(CC(=O)NC2CCCCCCC2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)CC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C20H35N3O3/c24-14-13-23-11-6-9-20(19(23)26)10-12-22(16-20)15-18(25)21-17-7-4-2-1-3-5-8-17/h17,24H,1-16H2,(H,21,25)
• InChIKey: BEUUCRPQLGEQHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.287011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6781186
• LogD (pH = 7.4): 0.09390474
• Log P: 1.0351012
• 摩尔折射率: 101.913 cm^3
• 极化性: 39.95286 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: 2.5
• LOG S: -4.0
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5