3-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 319775
• 分子式: C16H21ClN4O3
• 平均质量: 352.81594
• 单一同位素质量: 352.13021823
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCCN3C)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C16H21ClN4O3/c1-20-6-2-5-18-15(24)16(20)3-7-21(8-4-16)14(23)11-9-12(17)13(22)19-10-11/h9-10H,2-8H2,1H3,(H,18,24)(H,19,22)
• InChIKey: WXMGXAXQVMFWEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 9.257683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4736993
• LogD (pH = 7.4): -1.7510405
• Log P: -1.4030848
• 摩尔折射率: 91.6422 cm^3
• 极化性: 34.61741 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.81
• LOG S: -1.54
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 1