4-({[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]amino}methyl)-4-ethylhexanenitrile

• ChemBase编号: 389323
• 分子式: C14H26N2O2S
• 平均质量: 286.43344
• 单一同位素质量: 286.17149908
• SMILES: S1(=O)(=O)CC(CC1)CNCC(CCC#N)(CC)CC
• Canonical SMILES: N#CCCC(CNCC1CCS(=O)(=O)C1)(CC)CC
• InChI: InChI=1S/C14H26N2O2S/c1-3-14(4-2,7-5-8-15)12-16-10-13-6-9-19(17,18)11-13/h13,16H,3-7,9-12H2,1-2H3
• InChIKey: GZRJQBJPNYDXHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}methyl)-4-ethylhexanenitrile
• IUPAC传统名: 4-({[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}methyl)-4-ethylhexanenitrile
• 别名: 4-({[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}methyl)-4-ethylhexanenitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3777297
• LogD (pH = 7.4): -1.7022084
• Log P: 0.84303945
• 摩尔折射率: 77.8326 cm^3
• 极化性: 31.333124 Å^3
• 极化表面积: 69.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -0.22
• 极化表面积: 69.96 Å^2
• 可自由旋转的化学键: 8