(2R,6R)-1-[(4-methanesulfonylphenyl)methyl]-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 409756
• 分子式: C17H23NO2S
• 平均质量: 305.43502
• 单一同位素质量: 305.14494998
• SMILES: S(=O)(=O)(c1ccc(CN2[C@@H](C=CC[C@H]2CC=C)C)cc1)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H23NO2S/c1-4-6-16-8-5-7-14(2)18(16)13-15-9-11-17(12-10-15)21(3,19)20/h4-5,7,9-12,14,16H,1,6,8,13H2,2-3H3/t14-,16-/m1/s1
• InChIKey: QXEZOPPPCMTMPZ-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-[(4-methanesulfonylphenyl)methyl]-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-1-[(4-methanesulfonylphenyl)methyl]-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-6-methyl-1-[4-(methylsulfonyl)benzyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4393233
• LogD (pH = 7.4): 2.7651057
• Log P: 2.8955562
• 摩尔折射率: 89.7156 cm^3
• 极化性: 35.038986 Å^3
• 极化表面积: 37.38 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.86
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5