N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

• ChemBase编号: 849068
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: S1(=O)(=O)CC(CNC(=O)CN(Cc2ccncc2)C)CC1
• Canonical SMILES: CN(Cc1ccncc1)CC(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H21N3O3S/c1-17(9-12-2-5-15-6-3-12)10-14(18)16-8-13-4-7-21(19,20)11-13/h2-3,5-6,13H,4,7-11H2,1H3,(H,16,18)
• InChIKey: BGFGUQDQECPXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• 别名: N~1~-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N~2~-methyl-N~2~-(pyridin-4-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 14.9350395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7791365
• LogD (pH = 7.4): -1.515332
• Log P: -1.5106809
• 摩尔折射率: 81.1955 cm^3
• 极化性: 32.210682 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.31
• LOG S: -0.36
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6