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

• ChemBase编号: 569619
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: N1(c2cc(ncn2)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1ncnc(c1)C
• InChI: InChI=1S/C13H22N4O/c1-10-4-13(15-9-14-10)17-6-11(5-16(2)3)12(7-17)8-18/h4,9,11-12,18H,5-8H2,1-3H3/t11-,12-/m1/s1
• InChIKey: KHDOGLBAXUGKKC-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9687874
• LogD (pH = 7.4): -1.984715
• Log P: -0.06214711
• 摩尔折射率: 73.9267 cm^3
• 极化性: 27.587852 Å^3
• 极化表面积: 52.49 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: 1
• Log P: -0.57
• LOG S: 0.47
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4