9-(2,5-dimethylfuran-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 686939
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)c(oc(c1)C)C
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C21H30N2O4/c1-15-12-18(16(2)27-15)20(25)22-9-7-21(8-10-22)6-5-19(24)23(14-21)13-17-4-3-11-26-17/h12,17H,3-11,13-14H2,1-2H3
• InChIKey: HGOWZQSQEQIGFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,5-dimethylfuran-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,5-dimethylfuran-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,5-dimethyl-3-furoyl)-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1137384
• LogD (pH = 7.4): 1.1137388
• Log P: 1.1137388
• 摩尔折射率: 103.1594 cm^3
• 极化性: 39.0984 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.09
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3