[(3R,4R)-1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 554203
• 分子式: C20H30N6O3
• 平均质量: 402.4906
• 单一同位素质量: 402.23793885
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)C(=O)N1C[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)c1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C20H30N6O3/c1-12-5-13(2)26-20(21-12)22-18(23-26)19(28)25-9-16(17(10-25)11-27)8-24-6-14(3)29-15(4)7-24/h5,14-17,27H,6-11H2,1-4H3/t14-,15+,16-,17-/m1/s1
• InChIKey: XXMVGMGITMORHR-YYIAUSFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417321
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7812032
• LogD (pH = 7.4): -0.09513869
• Log P: 0.3300818
• 摩尔折射率: 121.6617 cm^3
• 极化性: 41.429543 Å^3
• 极化表面积: 96.09 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: 7
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.77
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 4