[(3R,4R)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 542904
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(CCOC)C)c(c(nc(n1)C)C)CC
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc(C)nc(c1CC)C)C
• InChI: InChI=1S/C18H32N4O2/c1-6-17-13(2)19-14(3)20-18(17)22-10-15(16(11-22)12-23)9-21(4)7-8-24-5/h15-16,23H,6-12H2,1-5H3/t15-,16-/m1/s1
• InChIKey: LREINUYYOAKPDX-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.030879
• LogD (pH = 7.4): -0.23823501
• Log P: 1.4923761
• 摩尔折射率: 99.2368 cm^3
• 极化性: 37.33548 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8
• 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: 8