(2R,6S)-4-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2,6-dimethylmorpholine

• ChemBase编号: 775318
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C17H20FN3O3/c1-11-8-21(9-12(2)24-11)17(22)16-7-14(19-20-16)10-23-15-5-3-4-13(18)6-15/h3-7,11-12H,8-10H2,1-2H3,(H,19,20)/t11-,12+
• InChIKey: ZBBPMPUHZTVBGT-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• Acid pKa: 10.078675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2054148
• LogD (pH = 7.4): 2.20454
• Log P: 2.2054272
• 摩尔折射率: 87.327 cm^3
• 极化性: 32.838173 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.5
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4