2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 534289
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: C(=O)(c1c(cc(n2nnnc2)cc1)O)N1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccc(cc1O)n1cnnn1)C
• InChI: InChI=1S/C17H19N5O2/c1-3-5-13-7-4-6-12(2)22(13)17(24)15-9-8-14(10-16(15)23)21-11-18-19-20-21/h3-4,6,8-13,23H,1,5,7H2,2H3/t12-,13-/m1/s1
• InChIKey: XRGFQNVRMWOSOB-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC传统名: 2-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-5-(1,2,3,4-tetrazol-1-yl)phenol
• 别名: 2-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-5-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.991223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7943134
• LogD (pH = 7.4): 2.6974258
• Log P: 2.7957022
• 摩尔折射率: 94.9569 cm^3
• 极化性: 34.466663 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.49
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4