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

• ChemBase编号: 604212
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H35N5O2/c1-4-5-21-20-22-6-17(7-23-20)10-25-12-18(19(13-25)14-26)11-24-8-15(2)27-16(3)9-24/h6-7,15-16,18-19,26H,4-5,8-14H2,1-3H3,(H,21,22,23)/t15-,16+,18-,19-/m1/s1
• InChIKey: MBOKCRNNMPBILE-UKBAYJJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.287287
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2747955
• LogD (pH = 7.4): -0.66636384
• Log P: 0.6909222
• 摩尔折射率: 110.4603 cm^3
• 极化性: 42.04851 Å^3
• 极化表面积: 73.75 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: 6
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.25
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 8