2-(2,5-dimethylfuran-3-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 835790
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4cnccc4)CCC3)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-15-11-18(16(2)27-15)19(25)24-10-7-21(14-24)6-4-9-23(20(21)26)13-17-5-3-8-22-12-17/h3,5,8,11-12H,4,6-7,9-10,13-14H2,1-2H3
• InChIKey: MMFORWZXNGLXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylfuran-3-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2,5-dimethylfuran-3-carbonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2,5-dimethyl-3-furoyl)-7-(3-pyridinylmethyl)-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): 1.1970415
• LogD (pH = 7.4): 1.2683065
• Log P: 1.2693162
• 摩尔折射率: 102.8112 cm^3
• 极化性: 38.598892 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: 1.03
• LOG S: -3.48
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3