(2R,6R)-1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 350161
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C19H21ClN4O/c1-3-7-16-10-6-8-14(2)24(16)19(25)18-13-23(22-21-18)12-15-9-4-5-11-17(15)20/h3-6,8-9,11,13-14,16H,1,7,10,12H2,2H3/t14-,16-/m1/s1
• InChIKey: SZIKYOMTPHMKHS-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-1-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-1-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-6-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1731954
• LogD (pH = 7.4): 4.173196
• Log P: 4.173196
• 摩尔折射率: 112.3469 cm^3
• 极化性: 37.691696 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 3.39
• LOG S: -4.25
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5