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

• ChemBase编号: 642454
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2C[C@H](O[C@H](C2)C)C)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C20H34N4O3/c1-5-6-18-7-19(22(4)21-18)20(26)24-11-16(17(12-24)13-25)10-23-8-14(2)27-15(3)9-23/h7,14-17,25H,5-6,8-13H2,1-4H3/t14-,15+,16-,17-/m1/s1
• InChIKey: WTNCVHKURUUJFF-YYIAUSFCSA-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-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-methyl-5-propylpyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6796393
• LogD (pH = 7.4): 0.04311857
• Log P: 0.5644696
• 摩尔折射率: 117.313 cm^3
• 极化性: 40.681778 Å^3
• 极化表面积: 70.83 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: -0.74
• LOG S: -2.64
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6