(3R,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 676923
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: N1(c2c3c(ncn2)CCC3)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)c1ncnc2c1CCC2)C
• InChI: InChI=1S/C15H23N3O/c1-10(2)15(19)8-18(7-11(15)3)14-12-5-4-6-13(12)16-9-17-14/h9-11,19H,4-8H2,1-3H3/t11-,15-/m1/s1
• InChIKey: YWYBFHWTURMCDF-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-isopropyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-isopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.954306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2304971
• LogD (pH = 7.4): 2.5336378
• Log P: 2.5393336
• 摩尔折射率: 76.8309 cm^3
• 极化性: 28.936779 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: 1.96
• LOG S: -2.78
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2