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

• ChemBase编号: 542213
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2C[C@@H](O[C@@H](C2)C)C)c(c(nc(n1)C)C)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1nc(C)nc(c1CC)C
• InChI: InChI=1S/C20H34N4O2/c1-6-19-15(4)21-16(5)22-20(19)24-10-17(18(11-24)12-25)9-23-7-13(2)26-14(3)8-23/h13-14,17-18,25H,6-12H2,1-5H3/t13-,14+,17-,18-/m1/s1
• InChIKey: KMTAAVDULMAVMO-LTCOOKNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3257434
• LogD (pH = 7.4): 1.5038391
• Log P: 2.1398394
• 摩尔折射率: 106.1054 cm^3
• 极化性: 40.28948 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.94
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5