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

• ChemBase编号: 573528
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C12(C(=O)N(CCC2)CCC)CN(C(=O)Cn2c(=O)cccc2)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C18H25N3O3/c1-2-9-19-11-5-7-18(17(19)24)8-12-21(14-18)16(23)13-20-10-4-3-6-15(20)22/h3-4,6,10H,2,5,7-9,11-14H2,1H3
• InChIKey: MMPSMJJUEMMSPJ-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-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(2-oxopyridin-1-yl)acetyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-oxopyridin-1(2H)-yl)acetyl]-7-propyl-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): 0.19016951
• LogD (pH = 7.4): 0.19017017
• Log P: 0.19017018
• 摩尔折射率: 92.5277 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.15
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4