2,3-dimethyl-5-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 563606
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: S(=O)(=O)(c1cc(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)cc(c1C)C)N
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)C
• InChI: InChI=1S/C18H24N2O3S/c1-5-7-16-9-6-8-13(3)20(16)18(21)15-10-12(2)14(4)17(11-15)24(19,22)23/h5-6,8,10-11,13,16H,1,7,9H2,2-4H3,(H2,19,22,23)/t13-,16-/m1/s1
• InChIKey: RQVKNIOSSUXDII-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-5-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 2,3-dimethyl-5-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide
• 别名: 5-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-2,3-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.175256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0447085
• LogD (pH = 7.4): 3.044072
• Log P: 3.0447168
• 摩尔折射率: 98.2814 cm^3
• 极化性: 37.328888 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.12
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 4