4-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 819793
• 分子式: C17H23ClN4O3
• 平均质量: 366.84252
• 单一同位素质量: 366.1458683
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H23ClN4O3/c1-20-6-5-17(4-3-14(20)23)11-22(8-7-21(17)2)16(25)12-9-13(18)15(24)19-10-12/h9-10H,3-8,11H2,1-2H3,(H,19,24)
• InChIKey: XZWQXZMHTPLBKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 9.259585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.197911
• LogD (pH = 7.4): -1.4640163
• Log P: -1.0811661
• 摩尔折射率: 96.1123 cm^3
• 极化性: 36.44597 Å^3

Provided by Chembridge

• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.3