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

• ChemBase编号: 563347
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC=C(C)C)CC2)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C19H26N2O4/c1-14(2)5-8-21-13-19(11-17(21)23)6-9-20(10-7-19)18(24)16-4-3-15(12-22)25-16/h3-5,22H,6-13H2,1-2H3
• InChIKey: HRPMEIKXLISZEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.641053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28535664
• LogD (pH = 7.4): 0.28535676
• Log P: 0.285357
• 摩尔折射率: 95.6934 cm^3
• 极化性: 35.97723 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: 1.1
• LOG S: -2.67
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4