(2S,6S)-6-butyl-1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 778750
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(C(=O)N2[C@H](C=CC[C@@H]2CC=C)CCCC)nnn(c1)C1CCCCC1
• Canonical SMILES: C=CC[C@H]1CC=C[C@@H](N1C(=O)c1nnn(c1)C1CCCCC1)CCCC
• InChI: InChI=1S/C21H32N4O/c1-3-5-11-19-15-9-14-18(10-4-2)25(19)21(26)20-16-24(23-22-20)17-12-7-6-8-13-17/h4,9,15-19H,2-3,5-8,10-14H2,1H3/t18-,19-/m0/s1
• InChIKey: NTZWHMIQYBNHEW-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S,6S)-6-butyl-1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6S)-2-butyl-1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2S*,6S*)-2-allyl-6-butyl-1-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-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): 5.055608
• LogD (pH = 7.4): 5.0556083
• Log P: 5.0556083
• 摩尔折射率: 117.6697 cm^3
• 极化性: 40.228737 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.53
• LOG S: -5.28
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5