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

• ChemBase编号: 626986
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: N1(c2c(nccn2)OC)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: COc1nccnc1N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C13H19N3O2/c1-9-7-16(8-13(9,17)10-3-4-10)11-12(18-2)15-6-5-14-11/h5-6,9-10,17H,3-4,7-8H2,1-2H3/t9-,13+/m1/s1
• InChIKey: CJXPBQHCCFPUHE-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-(3-methoxypyrazin-2-yl)-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-(3-methoxypyrazin-2-yl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-(3-methoxypyrazin-2-yl)-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.936626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.118908
• LogD (pH = 7.4): 1.1189573
• Log P: 1.118958
• 摩尔折射率: 68.3699 cm^3
• 极化性: 26.115194 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: 1.71
• LOG S: -2.48
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3