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

• ChemBase编号: 851273
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)Cn2c(=O)cccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)Cn1ccccc1=O
• InChI: InChI=1S/C18H25N3O3/c1-14(2)21-10-5-7-18(17(21)24)8-11-20(13-18)16(23)12-19-9-4-3-6-15(19)22/h3-4,6,9,14H,5,7-8,10-13H2,1-2H3
• InChIKey: RZCFVTZEDXOYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-[2-(2-oxopyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-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): 0.084222294
• LogD (pH = 7.4): 0.08422281
• Log P: 0.084222816
• 摩尔折射率: 92.4225 cm^3
• 极化性: 34.863247 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 0.44
• LOG S: -1.99
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3