(2S,6S)-4-methyl-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 566822
• 分子式: C17H25N3
• 平均质量: 271.4005
• 单一同位素质量: 271.20484782
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)Cc1[nH]nc(c1)C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1Cc1[nH]nc(c1)C)CC=C)C
• InChI: InChI=1S/C17H25N3/c1-5-7-16-9-13(3)10-17(8-6-2)20(16)12-15-11-14(4)18-19-15/h5-6,9,11,16-17H,1-2,7-8,10,12H2,3-4H3,(H,18,19)/t16-,17-/m0/s1
• InChIKey: TZHAWTULZQVZKJ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,6S)-4-methyl-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6S)-4-methyl-1-[(5-methyl-2H-pyrazol-3-yl)methyl]-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine
• 别名: (2S*,6S*)-2,6-diallyl-4-methyl-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 14.608459
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.15044136
• LogD (pH = 7.4): 1.7734667
• Log P: 3.3172672
• 摩尔折射率: 87.3195 cm^3
• 极化性: 32.95112 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.96
• LOG S: -3.55
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6