(3R,4R)-3-cyclopropyl-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 399251
• 分子式: C14H21FN4O
• 平均质量: 280.3411432
• 单一同位素质量: 280.16993953
• SMILES: n1c(N2C[C@]([C@@H](C2)C)(C2CC2)O)ncc(c1N(C)C)F
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C14H21FN4O/c1-9-7-19(8-14(9,20)10-4-5-10)13-16-6-11(15)12(17-13)18(2)3/h6,9-10,20H,4-5,7-8H2,1-3H3/t9-,14+/m1/s1
• InChIKey: BDGXZCDUXZGHGK-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9947538
• LogD (pH = 7.4): 2.121632
• Log P: 2.123538
• 摩尔折射率: 77.1623 cm^3
• 极化性: 28.11301 Å^3
• 极化表面积: 52.49 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.84
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3