8-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-2-(2-methylpropyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 613633
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N2CCC3(N=C(NC3=O)CC(C)C)CC2)cc(oc1C)C(C)C
• Canonical SMILES: CC(CC1=NC2(C(=O)N1)CCN(CC2)C(=O)c1cc(oc1C)C(C)C)C
• InChI: InChI=1S/C20H29N3O3/c1-12(2)10-17-21-19(25)20(22-17)6-8-23(9-7-20)18(24)15-11-16(13(3)4)26-14(15)5/h11-13H,6-10H2,1-5H3,(H,21,22,25)
• InChIKey: VEBMVYXNTPGXCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-2-(2-methylpropyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-(5-isopropyl-2-methylfuran-3-carbonyl)-2-(2-methylpropyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-isobutyl-8-(5-isopropyl-2-methyl-3-furoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.214067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.087244
• LogD (pH = 7.4): 2.0909476
• Log P: 2.0909956
• 摩尔折射率: 100.444 cm^3
• 极化性: 38.003834 Å^3
• 极化表面积: 74.91 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: 0.47
• LOG S: -2.22
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 4