7-(cyclobutylmethyl)-2-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 413171
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)Cn2c(=O)cccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)Cn1ccccc1=O
• InChI: InChI=1S/C20H27N3O3/c24-17-7-1-2-10-21(17)14-18(25)23-12-9-20(15-23)8-4-11-22(19(20)26)13-16-5-3-6-16/h1-2,7,10,16H,3-6,8-9,11-15H2
• InChIKey: JPCHPNJMCWOGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[2-(2-oxopyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(2-oxopyridin-1(2H)-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.2846
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.53598446
• LogD (pH = 7.4): 0.53598577
• Log P: 0.53598577
• 摩尔折射率: 99.7981 cm^3
• 极化性: 37.8146 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.02
• LOG S: -2.68
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4