2-(2-hydroxyethyl)-8-[5-(hydroxymethyl)furan-2-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 560367
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCO)CCC2)oc(cc1)CO
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2ccc(o2)CO)CCC1=O
• InChI: InChI=1S/C17H24N2O5/c20-9-8-18-11-17(6-4-15(18)22)5-1-7-19(12-17)16(23)14-3-2-13(10-21)24-14/h2-3,20-21H,1,4-12H2
• InChIKey: OVUQKANHMRNSRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[5-(hydroxymethyl)furan-2-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[5-(hydroxymethyl)furan-2-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[5-(hydroxymethyl)-2-furoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.635968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1655152
• LogD (pH = 7.4): -1.1655152
• Log P: -1.165515
• 摩尔折射率: 87.3145 cm^3
• 极化性: 33.2263 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.08
• LOG S: -2.04
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4