N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 741684
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S(=O)(=O)(N([C@@H]1[C@@H](O)COC1)C)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N([C@H]1COC[C@@H]1O)C
• InChI: InChI=1S/C18H24N2O5S/c1-13-6-8-20(9-7-13)18(22)14-4-3-5-15(10-14)26(23,24)19(2)16-11-25-12-17(16)21/h3-6,10,16-17,21H,7-9,11-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: PUJAESSKHADILX-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzenesulfonamide
• 别名: N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-methyl-3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 13.696036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42326593
• LogD (pH = 7.4): 0.4232658
• Log P: 0.42326602
• 摩尔折射率: 98.9749 cm^3
• 极化性: 38.36899 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.62
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3