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

• ChemBase编号: 678176
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(c2nc(C3CCCC3)ccn2)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)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C21H34N4O2/c1-15-9-24(10-16(2)27-15)11-18-12-25(13-19(18)14-26)21-22-8-7-20(23-21)17-5-3-4-6-17/h7-8,15-19,26H,3-6,9-14H2,1-2H3/t15-,16+,18-,19-/m1/s1
• InChIKey: HDFATEVQMYFUIG-UKBAYJJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12638162
• LogD (pH = 7.4): 1.8351742
• Log P: 2.3057644
• 摩尔折射率: 108.0725 cm^3
• 极化性: 41.55933 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: 2.57
• LOG S: -3.12
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5