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

• ChemBase编号: 521524
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C[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)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C20H30N4O3/c1-14-7-23(8-15(2)26-14)9-16-10-24(11-17(16)13-25)12-18-3-4-20(27-18)19-5-6-21-22-19/h3-6,14-17,25H,7-13H2,1-2H3,(H,21,22)/t14-,15+,16-,17-/m1/s1
• InChIKey: NXDFWKJUIXLQIX-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-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.204659
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4565146
• LogD (pH = 7.4): -0.96377456
• Log P: 0.9010455
• 摩尔折射率: 105.1036 cm^3
• 极化性: 41.80741 Å^3
• 极化表面积: 77.76 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: 6
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.45
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 6