7-(2-hydroxyethyl)-2-[5-(methoxymethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 864991
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)c2oc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC2(C1)CCCN(C2=O)CCO
• InChI: InChI=1S/C17H24N2O5/c1-23-11-13-3-4-14(24-13)15(21)19-8-6-17(12-19)5-2-7-18(9-10-20)16(17)22/h3-4,20H,2,5-12H2,1H3
• InChIKey: WVIPBKMTENULLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[5-(methoxymethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[5-(methoxymethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[5-(methoxymethyl)-2-furoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

Provided by Chembridge

• Log P: -0.41
• LOG S: -2.61
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 87.6705 cm^3
• 极化性: 33.295048 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6109305
• LogD (pH = 7.4): -0.6109302
• Log P: -0.6109302