[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 516896
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(CCOC)C)nc(cc(n1)C)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C16H28N4O2/c1-12-7-13(2)18-16(17-12)20-9-14(15(10-20)11-21)8-19(3)5-6-22-4/h7,14-15,21H,5-6,8-11H2,1-4H3/t14-,15-/m1/s1
• InChIKey: IXGGNJBRNXFYDM-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(4,6-dimethyl-2-pyrimidinyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-3-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.417328
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2282634
• LogD (pH = 7.4): -1.5380763
• Log P: 0.10657604
• 摩尔折射率: 89.1942 cm^3
• 极化性: 33.736267 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -0.54
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7