(2R,6S)-4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-2,6-dimethylmorpholine

• ChemBase编号: 574800
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C16H25N3O2/c1-11-9-19(10-12(2)21-11)16(20)14-8-17-18-15(14)13-6-4-3-5-7-13/h8,11-13H,3-7,9-10H2,1-2H3,(H,17,18)/t11-,12+
• InChIKey: MRWKSHKITBQIAH-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-2,6-dimethylmorpholine

理论计算性质

JChem

• Acid pKa: 11.174652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4348335
• LogD (pH = 7.4): 2.4348705
• Log P: 2.4349442
• 摩尔折射率: 82.323 cm^3
• 极化性: 31.241386 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.96
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2