[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[4-(2-methylpropyl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 692555
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N1(C(=O)c2ccc(cc2)CC(C)C)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)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C23H36N2O3/c1-16(2)9-19-5-7-20(8-6-19)23(27)25-13-21(22(14-25)15-26)12-24-10-17(3)28-18(4)11-24/h5-8,16-18,21-22,26H,9-15H2,1-4H3/t17-,18+,21-,22-/m1/s1
• InChIKey: QVOJDGGWZABLDK-GMQQQROESA-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-[4-(2-methylpropyl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[4-(2-methylpropyl)benzoyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(4-isobutylbenzoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3866139
• LogD (pH = 7.4): 2.1090534
• Log P: 2.6297116
• 摩尔折射率: 113.5045 cm^3
• 极化性: 43.926502 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.61
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6