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

• ChemBase编号: 490967
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C19H30N4O3/c1-12-5-18(21-15(4)20-12)19(25)23-9-16(17(10-23)11-24)8-22-6-13(2)26-14(3)7-22/h5,13-14,16-17,24H,6-11H2,1-4H3/t13-,14+,16-,17-/m1/s1
• InChIKey: UTTYTHJXCRYBRB-YALNPMBYSA-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-(2,6-dimethylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2,6-dimethylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(2,6-dimethylpyrimidin-4-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1533146
• LogD (pH = 7.4): -0.44434735
• Log P: 0.026973587
• 摩尔折射率: 100.2209 cm^3
• 极化性: 38.414177 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.56
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4