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

• ChemBase编号: 409285
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)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)c1cccc(c1)N(C)C
• InChI: InChI=1S/C21H33N3O3/c1-15-9-23(10-16(2)27-15)11-18-12-24(13-19(18)14-25)21(26)17-6-5-7-20(8-17)22(3)4/h5-8,15-16,18-19,25H,9-14H2,1-4H3/t15-,16+,18-,19-/m1/s1
• InChIKey: ZEBFMIXAEFQJOO-UKBAYJJMSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[3-(dimethylamino)benzoyl]-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[3-(dimethylamino)benzoyl]-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[3-(dimethylamino)benzoyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1972055
• LogD (pH = 7.4): 0.53082573
• Log P: 1.0481776
• 摩尔折射率: 109.1413 cm^3
• 极化性: 41.463768 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.41
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5