(3R,4R)-3-cyclobutyl-1-(3-methoxypyrazin-2-yl)-4-methylpyrrolidin-3-ol

• ChemBase编号: 467044
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1(c2c(nccn2)OC)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: COc1nccnc1N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C14H21N3O2/c1-10-8-17(9-14(10,18)11-4-3-5-11)12-13(19-2)16-7-6-15-12/h6-7,10-11,18H,3-5,8-9H2,1-2H3/t10-,14+/m1/s1
• InChIKey: FXWPDTQCPTWWQA-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-(3-methoxypyrazin-2-yl)-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-(3-methoxypyrazin-2-yl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-1-(3-methoxy-2-pyrazinyl)-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.936657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5634768
• LogD (pH = 7.4): 1.5635259
• Log P: 1.5635266
• 摩尔折射率: 72.9709 cm^3
• 极化性: 27.950731 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.07
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3