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

• ChemBase编号: 594310
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: c1(N2C[C@@]([C@@H](C2)C)(O)C)c2c(nc(n1)C)CCC2
• Canonical SMILES: Cc1nc(N2C[C@H]([C@@](C2)(C)O)C)c2c(n1)CCC2
• InChI: InChI=1S/C14H21N3O/c1-9-7-17(8-14(9,3)18)13-11-5-4-6-12(11)15-10(2)16-13/h9,18H,4-8H2,1-3H3/t9-,14+/m1/s1
• InChIKey: TVVOPDWGAGILEW-OTYXRUKQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.371819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1454173
• LogD (pH = 7.4): 2.116074
• Log P: 2.167331
• 摩尔折射率: 72.4597 cm^3
• 极化性: 27.020771 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.17
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 1