8-[5-(hydroxymethyl)furan-2-carbonyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 699523
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1oc(cc1)CO)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(o1)CO)C
• InChI: InChI=1S/C18H26N2O5/c1-3-4-13(2)20-12-18(25-17(20)23)7-9-19(10-8-18)16(22)15-6-5-14(11-21)24-15/h5-6,13,21H,3-4,7-12H2,1-2H3
• InChIKey: RISCICLRQBQKHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(hydroxymethyl)furan-2-carbonyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[5-(hydroxymethyl)furan-2-carbonyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[5-(hydroxymethyl)-2-furoyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.64104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84984565
• LogD (pH = 7.4): 0.8498454
• Log P: 0.84984565
• 摩尔折射率: 91.573 cm^3
• 极化性: 35.12265 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: 1.41
• LOG S: -2.96
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5