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

• ChemBase编号: 528770
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(C(=O)N2[C@H](C=C(C[C@@H]2CC=C)C)CC=C)nnn(c1)C1CCCCCC1
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1nnn(c1)C1CCCCCC1)CC=C)C
• InChI: InChI=1S/C22H32N4O/c1-4-10-19-14-17(3)15-20(11-5-2)26(19)22(27)21-16-25(24-23-21)18-12-8-6-7-9-13-18/h4-5,14,16,18-20H,1-2,6-13,15H2,3H3/t19-,20-/m0/s1
• InChIKey: CCYFNALLEZGKSA-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,6S)-1-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6S)-1-(1-cycloheptyl-1,2,3-triazole-4-carbonyl)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine
• 别名: (2S*,6S*)-2,6-diallyl-1-[(1-cycloheptyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-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): 4.9949813
• LogD (pH = 7.4): 4.9949813
• Log P: 4.9949813
• 摩尔折射率: 121.9958 cm^3
• 极化性: 41.830486 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.52
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6