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

• ChemBase编号: 740252
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2C[C@@H](O[C@@H](C2)C)C)cn(cc1)C(C)(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C21H35N3O3/c1-15-8-22(9-16(2)27-15)10-18-11-23(12-19(18)14-25)20(26)17-6-7-24(13-17)21(3,4)5/h6-7,13,15-16,18-19,25H,8-12,14H2,1-5H3/t15-,16+,18-,19-/m1/s1
• InChIKey: YOSFEPAJFNEHRE-UKBAYJJMSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1-tert-butylpyrrole-3-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-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): -0.93210125
• LogD (pH = 7.4): 0.7868484
• Log P: 1.2976536
• 摩尔折射率: 108.1738 cm^3
• 极化性: 41.64067 Å^3
• 极化表面积: 57.94 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: 0.2
• LOG S: -3.43
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5