(2R,6R)-1-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 394727
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)nnn(c1)C1CCCCCC1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1nnn(c1)C1CCCCCC1)C
• InChI: InChI=1S/C19H28N4O/c1-3-9-17-13-8-10-15(2)23(17)19(24)18-14-22(21-20-18)16-11-6-4-5-7-12-16/h3,8,10,14-17H,1,4-7,9,11-13H2,2H3/t15-,17-/m1/s1
• InChIKey: GAYUDBOMBKEAIX-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-(1-cycloheptyl-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-cycloheptyl-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-cycloheptyl-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): 4.0885167
• LogD (pH = 7.4): 4.088517
• Log P: 4.088517
• 摩尔折射率: 108.5447 cm^3
• 极化性: 36.545662 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.61
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4