5-[7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 629217
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(C(=O)N2CC3(CN(CC4CCC4)CCC3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCC2(C1)CCCN(C2)CC1CCC1
• InChI: InChI=1S/C20H29N3O2/c1-15-10-18(24)17(11-21-15)19(25)23-9-7-20(14-23)6-3-8-22(13-20)12-16-4-2-5-16/h10-11,16H,2-9,12-14H2,1H3,(H,21,24)
• InChIKey: LEJGNBODMNNDQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-[7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2-methyl-1H-pyridin-4-one
• 别名: 5-{[7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2-methyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.124082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7942702
• LogD (pH = 7.4): -0.27884585
• Log P: 1.4764053
• 摩尔折射率: 100.45 cm^3
• 极化性: 38.110912 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.49
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3