3-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 770205
• 分子式: C13H16N2O3S
• 平均质量: 280.34274
• 单一同位素质量: 280.08816338
• SMILES: N1(C(=O)C2CS(=O)(=O)CC2)CC(C1)c1ncccc1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C13H16N2O3S/c16-13(10-4-6-19(17,18)9-10)15-7-11(8-15)12-3-1-2-5-14-12/h1-3,5,10-11H,4,6-9H2
• InChIKey: RWBKIAUWAZJYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1λ^6-thiolane-1,1-dione
• 别名: 2-{1-[(1,1-dioxidotetrahydro-3-thienyl)carbonyl]azetidin-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9986312
• LogD (pH = 7.4): -0.9660891
• Log P: -0.9656568
• 摩尔折射率: 70.3303 cm^3
• 极化性: 28.133627 Å^3
• 极化表面积: 67.34 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: 0
• Log P: -1.35
• LOG S: -0.1
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 2