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

• ChemBase编号: 611148
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: N1(c2nc(ncc2CCC)C)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCCc1cnc(nc1N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C20H34N4O2/c1-5-6-17-7-21-16(4)22-20(17)24-11-18(19(12-24)13-25)10-23-8-14(2)26-15(3)9-23/h7,14-15,18-19,25H,5-6,8-13H2,1-4H3/t14-,15+,18-,19-/m1/s1
• InChIKey: MYGXZXGVVOFOCI-WTLGNFPFSA-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-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-methyl-5-propylpyrimidin-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): -0.51526624
• LogD (pH = 7.4): 1.7921484
• Log P: 2.359351
• 摩尔折射率: 106.1149 cm^3
• 极化性: 40.366962 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.0
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6