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

• ChemBase编号: 559209
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N[C@H](COC)C)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: COC[C@@H](NS(=O)(=O)c1cccc(c1)C(=O)N1CCC(=CC1)C)C
• InChI: InChI=1S/C17H24N2O4S/c1-13-7-9-19(10-8-13)17(20)15-5-4-6-16(11-15)24(21,22)18-14(2)12-23-3/h4-7,11,14,18H,8-10,12H2,1-3H3/t14-/m0/s1
• InChIKey: YZEMULPJVMGJFD-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.864583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3582411
• LogD (pH = 7.4): 1.3569402
• Log P: 1.3582578
• 摩尔折射率: 94.8333 cm^3
• 极化性: 36.5989 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.89
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5