8-(2,5-dimethylfuran-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 764459
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3ccncc3)CCC2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O3/c1-16-12-19(17(2)28-16)21(27)24-11-3-7-22(14-24)8-4-20(26)25(15-22)13-18-5-9-23-10-6-18/h5-6,9-10,12H,3-4,7-8,11,13-15H2,1-2H3
• InChIKey: FMGWQALPVWCKSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,5-dimethylfuran-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2,5-dimethylfuran-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2,5-dimethyl-3-furoyl)-2-(pyridin-4-ylmethyl)-2,8-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): 1.248254
• LogD (pH = 7.4): 1.3562382
• Log P: 1.357858
• 摩尔折射率: 107.2064 cm^3
• 极化性: 40.435314 Å^3
• 极化表面积: 66.65 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: 1.64
• LOG S: -2.08
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3