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

• ChemBase编号: 722170
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C12(C(=O)N(CC3CCC3)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)CC1CCC1
• InChI: InChI=1S/C21H29N3O3/c1-2-17-11-16(12-18(25)22-17)19(26)24-10-8-21(14-24)7-4-9-23(20(21)27)13-15-5-3-6-15/h11-12,15H,2-10,13-14H2,1H3,(H,22,25)
• InChIKey: GPFGIDSCLDBQKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-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): 0.9939713
• LogD (pH = 7.4): 0.9938639
• Log P: 0.9939754
• 摩尔折射率: 105.1591 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.92
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4