(2R,6R)-1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 396303
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H23N3O4/c1-3-5-16-7-4-6-14(2)24(16)21(25)18-10-15(22-23-18)12-26-17-8-9-19-20(11-17)28-13-27-19/h3-4,6,8-11,14,16H,1,5,7,12-13H2,2H3,(H,22,23)/t14-,16-/m1/s1
• InChIKey: MDCMEJRLKZTURI-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.069863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2119014
• LogD (pH = 7.4): 3.211009
• Log P: 3.211914
• 摩尔折射率: 106.0767 cm^3
• 极化性: 39.93137 Å^3
• 极化表面积: 76.68 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: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 6