2-ethoxy-N-ethyl-N-[(3R,4R)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]pyridine-3-carboxamide

• ChemBase编号: 826237
• 分子式: C14H20N2O5S
• 平均质量: 328.384
• 单一同位素质量: 328.10929275
• SMILES: S1(=O)(=O)C[C@H](N(C(=O)c2c(nccc2)OCC)CC)[C@H](C1)O
• Canonical SMILES: CCN(C(=O)c1cccnc1OCC)[C@H]1CS(=O)(=O)C[C@@H]1O
• InChI: InChI=1S/C14H20N2O5S/c1-3-16(11-8-22(19,20)9-12(11)17)14(18)10-6-5-7-15-13(10)21-4-2/h5-7,11-12,17H,3-4,8-9H2,1-2H3/t11-,12-/m0/s1
• InChIKey: CRHKLDZBXKPGKP-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-ethyl-N-[(3R,4R)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-ethoxy-N-ethyl-N-[(3R,4R)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]pyridine-3-carboxamide
• 别名: 2-ethoxy-N-ethyl-N-[(3R*,4R*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.694602
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.706302
• LogD (pH = 7.4): -0.70624405
• Log P: -0.7062431
• 摩尔折射率: 80.2813 cm^3
• 极化性: 31.863756 Å^3
• 极化表面积: 96.8 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: 1
• Log P: 0.57
• LOG S: -2.08
• 极化表面积: 96.8 Å^2
• 可自由旋转的化学键: 5