(3R)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 369018
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1C[C@](C(C1)(C)C)(C)O)C
• InChI: InChI=1S/C16H27N3O3/c1-6-22-8-7-19-13(9-12(2)17-19)14(20)18-10-15(3,4)16(5,21)11-18/h9,21H,6-8,10-11H2,1-5H3/t16-/m0/s1
• InChIKey: LOZYIFCCDOLKME-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: (3R)-1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-3,4,4-trimethylpyrrolidin-3-ol
• 别名: (3R)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.15736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5705478
• LogD (pH = 7.4): 0.5706523
• Log P: 0.5706537
• 摩尔折射率: 96.3507 cm^3
• 极化性: 32.53087 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.45
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5