3-{ethyl[(5-ethylpyridin-2-yl)methyl]amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 765033
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: S1(=O)(=O)CC(N(Cc2ncc(cc2)CC)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1ccc(cn1)CC
• InChI: InChI=1S/C14H22N2O2S/c1-3-12-5-6-13(15-9-12)10-16(4-2)14-7-8-19(17,18)11-14/h5-6,9,14H,3-4,7-8,10-11H2,1-2H3
• InChIKey: CIOCYURXCBQUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{ethyl[(5-ethylpyridin-2-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{ethyl[(5-ethylpyridin-2-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)ethyl[(5-ethylpyridin-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4257655
• LogD (pH = 7.4): 0.86353743
• Log P: 0.8733237
• 摩尔折射率: 76.8634 cm^3
• 极化性: 30.894295 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: 0.22
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5