[(3R,4R)-4-[(dimethylamino)methyl]-1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 522426
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cc(CC(C)C)nc(n1)C
• InChI: InChI=1S/C18H30N4O2/c1-12(2)6-16-7-17(20-13(3)19-16)18(24)22-9-14(8-21(4)5)15(10-22)11-23/h7,12,14-15,23H,6,8-11H2,1-5H3/t14-,15-/m1/s1
• InChIKey: OGEVMBSHHLKTJT-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4991064
• LogD (pH = 7.4): -0.93739885
• Log P: 0.87571603
• 摩尔折射率: 96.0853 cm^3
• 极化性: 36.587353 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.06
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6