(3R,4R)-3-cyclobutyl-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-methylpyrrolidin-3-ol

• ChemBase编号: 750768
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: N1(c2c3c(ncn2)CCC3)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C16H23N3O/c1-11-8-19(9-16(11,20)12-4-2-5-12)15-13-6-3-7-14(13)17-10-18-15/h10-12,20H,2-9H2,1H3/t11-,16+/m1/s1
• InChIKey: DEHQIORVXJOZNX-BZNIZROVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.936851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2113416
• LogD (pH = 7.4): 2.5144806
• Log P: 2.5201764
• 摩尔折射率: 79.6297 cm^3
• 极化性: 30.050747 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: -2.91
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2