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

• ChemBase编号: 727121
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Cn2c(=O)cccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cn1ccccc1=O
• InChI: InChI=1S/C16H21N3O3/c1-17-8-4-6-16(15(17)22)7-10-19(12-16)14(21)11-18-9-3-2-5-13(18)20/h2-3,5,9H,4,6-8,10-12H2,1H3
• InChIKey: SIQVTHWCSINXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-(2-oxopyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-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): -0.6891604
• LogD (pH = 7.4): -0.68916017
• Log P: -0.68916017
• 摩尔折射率: 83.2551 cm^3
• 极化性: 31.194468 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 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: -2.35
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2