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

• ChemBase编号: 602370
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)c2cc3c(n(cc3)CC)cc2)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)ccn2CC
• InChI: InChI=1S/C23H33N3O3/c1-4-25-8-7-18-9-19(5-6-22(18)25)23(28)26-13-20(21(14-26)15-27)12-24-10-16(2)29-17(3)11-24/h5-9,16-17,20-21,27H,4,10-15H2,1-3H3/t16-,17+,20-,21-/m1/s1
• InChIKey: ARLOVACEJUOHAW-HRQSHJORSA-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-(1-ethyl-1H-indole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(1-ethylindole-5-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(1-ethyl-1H-indol-5-yl)carbonyl]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): -0.6101764
• LogD (pH = 7.4): 1.1087205
• Log P: 1.6193798
• 摩尔折射率: 115.4445 cm^3
• 极化性: 45.446377 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: 0.84
• LOG S: -2.83
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5