9-(2,5-dimethylfuran-3-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 783754
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3cnccc3)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C23H29N3O3/c1-17-14-20(18(2)29-17)22(28)25-12-8-23(9-13-25)7-5-21(27)26(16-23)11-6-19-4-3-10-24-15-19/h3-4,10,14-15H,5-9,11-13,16H2,1-2H3
• InChIKey: OQSGMNPMYUTRNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,5-dimethylfuran-3-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,5-dimethylfuran-3-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,5-dimethyl-3-furoyl)-2-(2-pyridin-3-ylethyl)-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): 1.3997309
• LogD (pH = 7.4): 1.4893063
• Log P: 1.4906117
• 摩尔折射率: 112.1154 cm^3
• 极化性: 42.27492 Å^3
• 极化表面积: 66.65 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: 2.06
• LOG S: -2.54
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4