(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 568037
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: C1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)(CC1)Cn1nccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)C1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C17H23N3O/c1-3-6-15-8-4-7-14(2)20(15)16(21)17(9-10-17)13-19-12-5-11-18-19/h3-5,7,11-12,14-15H,1,6,8-10,13H2,2H3/t14-,15-/m1/s1
• InChIKey: PITCXAOBLNCBIR-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.532257
• LogD (pH = 7.4): 2.5323894
• Log P: 2.532391
• 摩尔折射率: 95.7456 cm^3
• 极化性: 32.18551 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.36
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5