(3R,4R)-1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 744304
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1C[C@H]([C@](C1)(O)C(C)C)C)C
• InChI: InChI=1S/C17H28N4O2/c1-10(2)6-13-7-14(20-16(18)19-13)15(22)21-8-12(5)17(23,9-21)11(3)4/h7,10-12,23H,6,8-9H2,1-5H3,(H2,18,19,20)/t12-,17-/m1/s1
• InChIKey: BHVOWVSPZUXCOR-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-3-isopropyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[(2-amino-6-isobutylpyrimidin-4-yl)carbonyl]-3-isopropyl-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.948437
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0518527
• LogD (pH = 7.4): 2.05242
• Log P: 2.0524273
• 摩尔折射率: 91.1456 cm^3
• 极化性: 34.444515 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.06
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4