2-(2-methylfuran-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 653931
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCOCC4)CCC3)CC2)c(occ1)C
• Canonical SMILES: Cc1occc1C(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C19H26N2O4/c1-14-16(5-12-25-14)17(22)20-9-7-19(13-20)6-2-8-21(18(19)23)15-3-10-24-11-4-15/h5,12,15H,2-4,6-11,13H2,1H3
• InChIKey: SPDLELCGUPJSCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylfuran-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-methylfuran-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2-methyl-3-furoyl)-7-(tetrahydro-2H-pyran-4-yl)-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): 0.5241382
• LogD (pH = 7.4): 0.5241402
• Log P: 0.52414024
• 摩尔折射率: 93.6813 cm^3
• 极化性: 35.506287 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.52
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 2