2-(2-hydroxyethyl)-9-[5-(methoxymethyl)furan-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 564487
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCO)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCO
• InChI: InChI=1S/C18H26N2O5/c1-24-12-14-2-3-15(25-14)17(23)19-8-6-18(7-9-19)5-4-16(22)20(13-18)10-11-21/h2-3,21H,4-13H2,1H3
• InChIKey: JPOYDVLCTPNHND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[5-(methoxymethyl)furan-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[5-(methoxymethyl)furan-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[5-(methoxymethyl)-2-furoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6782961
• LogD (pH = 7.4): -0.6782959
• Log P: -0.6782959
• 摩尔折射率: 92.2197 cm^3
• 极化性: 35.122627 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.83
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5