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

• ChemBase编号: 427511
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C12(C(=O)N(CCC2)CCO)CN(CC(=O)NCc2occc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)CC(=O)NCc1ccco1
• InChI: InChI=1S/C17H25N3O4/c21-9-8-20-6-2-4-17(16(20)23)5-7-19(13-17)12-15(22)18-11-14-3-1-10-24-14/h1,3,10,21H,2,4-9,11-13H2,(H,18,22)
• InChIKey: PFMHQEATIZRLNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.237893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.27342
• LogD (pH = 7.4): -1.5176775
• Log P: -0.86858696
• 摩尔折射率: 88.7003 cm^3
• 极化性: 34.293354 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.96
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 6