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

• ChemBase编号: 841456
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)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)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C20H28N4O3/c1-13-6-23(7-14(2)27-13)8-16-9-24(10-17(16)11-25)20(26)15-3-4-18-19(5-15)22-12-21-18/h3-5,12-14,16-17,25H,6-11H2,1-2H3,(H,21,22)/t13-,14+,16-,17-/m1/s1
• InChIKey: MSHWMKSNTFFZFW-YALNPMBYSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1H-1,3-benzodiazole-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1H-1,3-benzodiazole-5-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(1H-benzimidazol-5-ylcarbonyl)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 11.748692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0855744
• LogD (pH = 7.4): -0.27870232
• Log P: 0.2263919
• 摩尔折射率: 103.6232 cm^3
• 极化性: 40.95742 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.5
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4