1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(1H-indol-1-yl)ethan-1-one

• ChemBase编号: 729793
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)Cn2ccc3c2cccc3)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)Cn1ccc2c1cccc2
• InChI: InChI=1S/C22H31N3O3/c1-16-9-23(10-17(2)28-16)11-19-12-25(13-20(19)15-26)22(27)14-24-8-7-18-5-3-4-6-21(18)24/h3-8,16-17,19-20,26H,9-15H2,1-2H3/t16-,17+,19-,20-/m1/s1
• InChIKey: BIHOBCXSXOFGRP-PIKOESSRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(indol-1-yl)ethanone
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(1H-indol-1-ylacetyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1701666
• LogD (pH = 7.4): 0.554824
• Log P: 1.0829722
• 摩尔折射率: 109.5243 cm^3
• 极化性: 43.902523 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: 1.52
• LOG S: -3.31
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5