1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one

• ChemBase编号: 564643
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: C(=O)(N1[C@@H](C=CC[C@H]1CC=C)C)Cc1nnn[nH]1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)Cc1nnn[nH]1)C
• InChI: InChI=1S/C12H17N5O/c1-3-5-10-7-4-6-9(2)17(10)12(18)8-11-13-15-16-14-11/h3-4,6,9-10H,1,5,7-8H2,2H3,(H,13,14,15,16)/t9-,10-/m1/s1
• InChIKey: WURJRHFUHJJBFH-NXEZZACHSA-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]-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethanone
• 别名: (2R*,6R*)-2-allyl-6-methyl-1-(1H-tetrazol-5-ylacetyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 4.2503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09144252
• LogD (pH = 7.4): -0.57430243
• Log P: 1.0253434
• 摩尔折射率: 71.8303 cm^3
• 极化性: 25.667877 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.22
• LOG S: -2.05
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4