3-({[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl](methyl)amino}methyl)-N-(4-methylpyridin-2-yl)benzamide

• ChemBase编号: 510635
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(Cc1cc(C(=O)Nc2nccc(c2)C)ccc1)C
• Canonical SMILES: Cc1ccnc(c1)NC(=O)c1cccc(c1)CN([C@@H]1CS(=O)(=O)C[C@H]1O)C
• InChI: InChI=1S/C19H23N3O4S/c1-13-6-7-20-18(8-13)21-19(24)15-5-3-4-14(9-15)10-22(2)16-11-27(25,26)12-17(16)23/h3-9,16-17,23H,10-12H2,1-2H3,(H,20,21,24)/t16-,17-/m1/s1
• InChIKey: XJCAXAVFDMKTKT-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl](methyl)amino}methyl)-N-(4-methylpyridin-2-yl)benzamide
• IUPAC传统名: 3-({[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl](methyl)amino}methyl)-N-(4-methylpyridin-2-yl)benzamide
• 别名: 3-{[[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl](methyl)amino]methyl}-N-(4-methylpyridin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.871109
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5390651
• LogD (pH = 7.4): 0.97686046
• Log P: 0.9865228
• 摩尔折射率: 104.5665 cm^3
• 极化性: 40.465088 Å^3
• 极化表面积: 99.6 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: 6
• 质子供体: 2
• Log P: 1.13
• LOG S: -3.01
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5