1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 769601
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: N1(C(=O)CCn2ncnc2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCn1cncn1)C
• InChI: InChI=1S/C14H20N4O/c1-3-5-13-7-4-6-12(2)18(13)14(19)8-9-17-11-15-10-16-17/h3-4,6,10-13H,1,5,7-9H2,2H3/t12-,13-/m1/s1
• InChIKey: VGVQSZKJLLAWRG-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: (2R*,6R*)-2-allyl-6-methyl-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-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): 1.2103536
• LogD (pH = 7.4): 1.2105938
• Log P: 1.2105968
• 摩尔折射率: 87.6464 cm^3
• 极化性: 28.350538 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: 3
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.29
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5