[(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 481223
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(C)C)nc(cc(n1)C)C1CCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C17H28N4O/c1-12-7-16(13-5-4-6-13)19-17(18-12)21-9-14(8-20(2)3)15(10-21)11-22/h7,13-15,22H,4-6,8-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: ABLHFGZAFRYONV-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0088825
• LogD (pH = 7.4): -0.5299631
• Log P: 1.3779165
• 摩尔折射率: 90.1509 cm^3
• 极化性: 34.148773 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.02
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5