(2R,6S)-2,6-dimethyl-4-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}morpholine

• ChemBase编号: 439560
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C20H23N3O/c1-14-11-23(12-15(2)24-14)13-17-10-21-22-20(17)19-9-5-7-16-6-3-4-8-18(16)19/h3-10,14-15H,11-13H2,1-2H3,(H,21,22)/t14-,15+
• InChIKey: SMHDSJGRNXKYQI-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}morpholine

理论计算性质

JChem

• Acid pKa: 14.39455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.730472
• LogD (pH = 7.4): 3.41827
• Log P: 3.8560286
• 摩尔折射率: 97.4146 cm^3
• 极化性: 40.09952 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.61
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3