(3R,4R)-1-{2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 552237
• 分子式: C16H19FN4OS
• 平均质量: 334.4116632
• 单一同位素质量: 334.12636047
• SMILES: n1c(N2C[C@@]([C@@H](C2)C)(O)C)cc(nc1N)Sc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Sc1cc(nc(n1)N)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C16H19FN4OS/c1-10-8-21(9-16(10,2)22)13-7-14(20-15(18)19-13)23-12-5-3-11(17)4-6-12/h3-7,10,22H,8-9H2,1-2H3,(H2,18,19,20)/t10-,16+/m1/s1
• InChIKey: DGXFUPRRWFGCTQ-HWPZZCPQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-{2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-{2-amino-6-[(4-fluorophenyl)thio]pyrimidin-4-yl}-3,4-dimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.368586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5049899
• LogD (pH = 7.4): 3.4889004
• Log P: 3.546006
• 摩尔折射率: 93.2383 cm^3
• 极化性: 34.079334 Å^3
• 极化表面积: 75.27 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: 2
• Log P: 3.55
• LOG S: -4.67
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3