7-(2-hydroxyethyl)-2-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 456078
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCO)CC2)cc(oc1C)C(C)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C19H28N2O4/c1-13(2)16-11-15(14(3)25-16)17(23)21-8-6-19(12-21)5-4-7-20(9-10-22)18(19)24/h11,13,22H,4-10,12H2,1-3H3
• InChIKey: QYXJWYONXSAGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(5-isopropyl-2-methylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-(5-isopropyl-2-methyl-3-furoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9599083
• LogD (pH = 7.4): 0.95990866
• Log P: 0.95990866
• 摩尔折射率: 95.6434 cm^3
• 极化性: 36.077778 Å^3
• 极化表面积: 73.99 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.0
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4