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

• ChemBase编号: 366088
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)c2c(OCC)cccc2)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCOc1ccccc1C(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H32N2O4/c1-4-26-20-8-6-5-7-19(20)21(25)23-12-17(18(13-23)14-24)11-22-9-15(2)27-16(3)10-22/h5-8,15-18,24H,4,9-14H2,1-3H3/t15-,16+,17-,18-/m1/s1
• InChIKey: FALJGBPYFUPLIA-XMTFNYHQSA-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-(2-ethoxybenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-ethoxybenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-ethoxybenzoyl)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): -1.0723583
• LogD (pH = 7.4): 0.6416689
• Log P: 1.1392704
• 摩尔折射率: 105.9245 cm^3
• 极化性: 41.00735 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.62
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6