(3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-1-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 385878
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(nc(cc(n1)C)C1CCC1)N[C@H]1CN(C[C@@H]1O)C(C)C
• Canonical SMILES: Cc1nc(N[C@H]2CN(C[C@@H]2O)C(C)C)nc(c1)C1CCC1
• InChI: InChI=1S/C16H26N4O/c1-10(2)20-8-14(15(21)9-20)19-16-17-11(3)7-13(18-16)12-5-4-6-12/h7,10,12,14-15,21H,4-6,8-9H2,1-3H3,(H,17,18,19)/t14-,15-/m0/s1
• InChIKey: GIBCQVLLAHGIKE-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-1-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-1-isopropylpyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-1-isopropylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.696844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9443122
• LogD (pH = 7.4): 0.8346156
• Log P: 1.7383395
• 摩尔折射率: 84.8955 cm^3
• 极化性: 32.308117 Å^3
• 极化表面积: 61.28 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: 2.18
• LOG S: -2.17
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4