2-(3-methylbut-2-en-1-yl)-8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 531839
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC=C(C)C)CC2)c[nH]c(=O)cc1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C19H25N3O3/c1-14(2)5-8-22-13-19(11-17(22)24)6-9-21(10-7-19)18(25)15-3-4-16(23)20-12-15/h3-5,12H,6-11,13H2,1-2H3,(H,20,23)
• InChIKey: TUUPGVPPAJKEHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbut-2-en-1-yl)-8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methylbut-2-en-1-yl)-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methyl-2-buten-1-yl)-8-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 10.587162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10645852
• LogD (pH = 7.4): -0.10670393
• Log P: -0.10645394
• 摩尔折射率: 97.3394 cm^3
• 极化性: 36.454403 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.4
• LOG S: -2.05
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3