3-hexyl-8-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 733359
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cn1c(=O)cccc1)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C20H29N3O4/c1-2-3-4-6-12-23-16-20(27-19(23)26)9-13-21(14-10-20)18(25)15-22-11-7-5-8-17(22)24/h5,7-8,11H,2-4,6,9-10,12-16H2,1H3
• InChIKey: ZREKYGVXFHUHNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-[2-(2-oxopyridin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[(2-oxopyridin-1(2H)-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.293251
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1972026
• LogD (pH = 7.4): 1.1972026
• Log P: 1.1972026
• 摩尔折射率: 102.9843 cm^3
• 极化性: 39.25165 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.98
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 7