4-(5-acetylpyridin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 850038
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(c2ncc(C(=O)C)cc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C17H24N4O2/c1-13(22)14-3-4-15(19-11-14)21-10-9-20(2)17(12-21)6-5-16(23)18-8-7-17/h3-4,11H,5-10,12H2,1-2H3,(H,18,23)
• InChIKey: UYWZCNBSEKIVFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-acetylpyridin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(5-acetylpyridin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(5-acetylpyridin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.284113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0503929
• LogD (pH = 7.4): -0.33181524
• Log P: 0.15520316
• 摩尔折射率: 89.8102 cm^3
• 极化性: 34.006214 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.93
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2