4-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 794547
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: S1(=O)(=O)N(CCC(=O)N2c3c(CCC2)cccc3)CCOC1
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCN1CCOCS1(=O)=O
• InChI: InChI=1S/C15H20N2O4S/c18-15(7-9-16-10-11-21-12-22(16,19)20)17-8-3-5-13-4-1-2-6-14(13)17/h1-2,4,6H,3,5,7-12H2
• InChIKey: LBZDYRIJMRTSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 1-[3-(3,3-dioxido-1,3,4-oxathiazinan-4-yl)propanoyl]-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• Acid pKa: 18.806992
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30030358
• LogD (pH = 7.4): 0.30030358
• Log P: 0.30030358
• 摩尔折射率: 82.3903 cm^3
• 极化性: 32.697414 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.08
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3