8-(5-methyl-2-phenylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 850239
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C20H22N2O3/c1-14-11-16(18(25-14)15-5-3-2-4-6-15)19(24)22-9-7-20(8-10-22)12-17(23)21-13-20/h2-6,11H,7-10,12-13H2,1H3,(H,21,23)
• InChIKey: ACBSKANDHPLJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methyl-2-phenylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-methyl-2-phenylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(5-methyl-2-phenyl-3-furoyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.941433
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.39457
• LogD (pH = 7.4): 1.3945701
• Log P: 1.3945702
• 摩尔折射率: 95.271 cm^3
• 极化性: 37.229267 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.71
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 2