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

• ChemBase编号: 652945
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(C(=O)CCn2nccc2)C[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)CCn1cccn1
• InChI: InChI=1S/C18H30N4O3/c1-14-8-20(9-15(2)25-14)10-16-11-21(12-17(16)13-23)18(24)4-7-22-6-3-5-19-22/h3,5-6,14-17,23H,4,7-13H2,1-2H3/t14-,15+,16-,17-/m1/s1
• InChIKey: KNMPIXNUVCKWFU-YYIAUSFCSA-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]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[3-(1H-pyrazol-1-yl)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.827867
• LogD (pH = 7.4): -1.1027431
• Log P: -0.57459307
• 摩尔折射率: 107.1439 cm^3
• 极化性: 37.371464 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: -0.46
• LOG S: -2.67
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6