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

• ChemBase编号: 427539
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S1(=O)(=O)C[C@H](N(C(=O)c2ncc(cc2)CCCC)CC)[C@H](C1)O
• Canonical SMILES: CCCCc1ccc(nc1)C(=O)N([C@H]1CS(=O)(=O)C[C@@H]1O)CC
• InChI: InChI=1S/C16H24N2O4S/c1-3-5-6-12-7-8-13(17-9-12)16(20)18(4-2)14-10-23(21,22)11-15(14)19/h7-9,14-15,19H,3-6,10-11H2,1-2H3/t14-,15-/m0/s1
• InChIKey: SPPWVLFVYZSAHJ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-N-ethyl-N-[(3R,4R)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]pyridine-2-carboxamide
• IUPAC传统名: 5-butyl-N-ethyl-N-[(3R,4R)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]pyridine-2-carboxamide
• 别名: 5-butyl-N-ethyl-N-[(3R*,4R*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.694528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7331045
• LogD (pH = 7.4): 0.73313975
• Log P: 0.7331404
• 摩尔折射率: 87.2282 cm^3
• 极化性: 34.7258 Å^3
• 极化表面积: 87.57 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: 1.35
• LOG S: -2.84
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 6