1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 380065
• 分子式: C21H36N4O3
• 平均质量: 392.53554
• 单一同位素质量: 392.27874103
• SMILES: n1(nc(c(c1C)CC)C)CC(=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)Cn1nc(c(c1C)CC)C
• InChI: InChI=1S/C21H36N4O3/c1-6-20-16(4)22-25(17(20)5)12-21(27)24-10-18(19(11-24)13-26)9-23-7-14(2)28-15(3)8-23/h14-15,18-19,26H,6-13H2,1-5H3/t14-,15+,18-,19-/m1/s1
• InChIKey: HQGBGEIAUVZFLI-WTLGNFPFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethanone
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7779706
• LogD (pH = 7.4): -0.05085957
• Log P: 0.47731572
• 摩尔折射率: 121.8279 cm^3
• 极化性: 42.649208 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: 1.28
• LOG S: -3.16
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6