(1S,5R)-3-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 599587
• 分子式: C16H20ClN3O4
• 平均质量: 353.8007
• 单一同位素质量: 353.11423382
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C16H20ClN3O4/c1-24-5-4-20-12-3-2-10(16(20)23)8-19(9-12)15(22)11-6-13(17)14(21)18-7-11/h6-7,10,12H,2-5,8-9H2,1H3,(H,18,21)/t10-,12+/m0/s1
• InChIKey: YDGHZWYTVPPWGO-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.242662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5362659
• LogD (pH = 7.4): -0.54167867
• Log P: -0.5361948
• 摩尔折射率: 89.0396 cm^3
• 极化性: 33.829872 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.56
• LOG S: -1.76
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 4