7-(cyclopropylmethyl)-2-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 424076
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2cc(=O)[nH]c(c2)CC)CC1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C20H27N3O3/c1-2-16-10-15(11-17(24)21-16)18(25)23-9-7-20(13-23)6-3-8-22(19(20)26)12-14-4-5-14/h10-11,14H,2-9,12-13H2,1H3,(H,21,24)
• InChIKey: HRJXFPGQAUUHND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.937921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5494026
• LogD (pH = 7.4): 0.5492952
• Log P: 0.5494067
• 摩尔折射率: 100.5581 cm^3
• 极化性: 37.8146 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.33
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4