(3R,4R)-1-(5,6-dimethylpyrazin-2-yl)-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 757319
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: N1(c2nc(c(nc2)C)C)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)c1cnc(c(n1)C)C)C
• InChI: InChI=1S/C14H23N3O/c1-9(2)14(18)8-17(7-10(14)3)13-6-15-11(4)12(5)16-13/h6,9-10,18H,7-8H2,1-5H3/t10-,14-/m1/s1
• InChIKey: VSQVAMRTHGTCEN-QMTHXVAHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5,6-dimethylpyrazin-2-yl)-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(5,6-dimethylpyrazin-2-yl)-3-isopropyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(5,6-dimethyl-2-pyrazinyl)-3-isopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.9542465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4081441
• LogD (pH = 7.4): 1.4086317
• Log P: 1.408638
• 摩尔折射率: 72.5784 cm^3
• 极化性: 27.826431 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: 2.01
• LOG S: -2.74
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2