(3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 497197
• 分子式: C16H18FN3O
• 平均质量: 287.3320232
• 单一同位素质量: 287.14339043
• SMILES: N1(c2nnc(c3ccc(cc3)F)cc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: Fc1ccc(cc1)c1ccc(nn1)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C16H18FN3O/c1-11-9-20(10-16(11,2)21)15-8-7-14(18-19-15)12-3-5-13(17)6-4-12/h3-8,11,21H,9-10H2,1-2H3/t11-,16+/m1/s1
• InChIKey: LDKLXIRFGKOGET-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-3,4-dimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.371747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6664352
• LogD (pH = 7.4): 2.672011
• Log P: 2.6720824
• 摩尔折射率: 81.4006 cm^3
• 极化性: 31.215887 Å^3
• 极化表面积: 49.25 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: 1.51
• LOG S: -2.58
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2