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

• ChemBase编号: 747512
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)c(cc(o1)COc1ccccc1)C
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1oc(cc1C)COc1ccccc1
• InChI: InChI=1S/C22H26N2O4/c1-16-13-18(14-27-17-7-4-3-5-8-17)28-19(16)20(25)24-12-10-22(15-24)9-6-11-23(2)21(22)26/h3-5,7-8,13H,6,9-12,14-15H2,1-2H3
• InChIKey: YGJPFXRPVWEJIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.283618
• LogD (pH = 7.4): 2.2836182
• Log P: 2.2836182
• 摩尔折射率: 105.9281 cm^3
• 极化性: 40.249588 Å^3
• 极化表面积: 62.99 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: 0
• Log P: 2.51
• LOG S: -4.13
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4