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

• ChemBase编号: 767318
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2C[C@H](O[C@H](C2)C)C)c(c(nc1N(C)C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C20H35N5O2/c1-13-7-24(8-14(2)27-13)9-17-10-25(11-18(17)12-26)19-15(3)16(4)21-20(22-19)23(5)6/h13-14,17-18,26H,7-12H2,1-6H3/t13-,14+,17-,18-/m1/s1
• InChIKey: XGQPNCNUZABVTG-LTCOOKNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1201446
• LogD (pH = 7.4): 0.94413656
• Log P: 1.8527538
• 摩尔折射率: 111.2546 cm^3
• 极化性: 41.509903 Å^3
• 极化表面积: 64.96 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: 1.89
• LOG S: -2.56
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5