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

• ChemBase编号: 606111
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)c2cc(c(cc2)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(c(c1)C)C
• InChI: InChI=1S/C21H32N2O3/c1-14-5-6-18(7-15(14)2)21(25)23-11-19(20(12-23)13-24)10-22-8-16(3)26-17(4)9-22/h5-7,16-17,19-20,24H,8-13H2,1-4H3/t16-,17+,19-,20-/m1/s1
• InChIKey: APHWBCIOOPJCJI-PIKOESSRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3,4-dimethylbenzoyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3,4-dimethylbenzoyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(3,4-dimethylbenzoyl)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}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): -0.27914044
• LogD (pH = 7.4): 1.4440728
• Log P: 1.9669765
• 摩尔折射率: 104.7951 cm^3
• 极化性: 40.167583 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4