7-cyclopentyl-2-(2,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 848809
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCCC4)CCC3)CC2)c([nH]c(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c([nH]1)C)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-14-12-17(25)22-15(2)18(14)19(26)23-11-9-21(13-23)8-5-10-24(20(21)27)16-6-3-4-7-16/h12,16H,3-11,13H2,1-2H3,(H,22,25)
• InChIKey: ZVBNHHZTFMZFJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(2,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.021409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8443651
• LogD (pH = 7.4): 0.84427816
• Log P: 0.8443702
• 摩尔折射率: 104.7873 cm^3
• 极化性: 39.651295 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.99
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2