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

• ChemBase编号: 859039
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: N1(C(=O)Cc2cscc2)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)Cc1cscc1
• InChI: InChI=1S/C18H28N2O3S/c1-13-6-19(7-14(2)23-13)8-16-9-20(10-17(16)11-21)18(22)5-15-3-4-24-12-15/h3-4,12-14,16-17,21H,5-11H2,1-2H3/t13-,14+,16-,17-/m1/s1
• InChIKey: XHRQEOSZAFIHBI-YALNPMBYSA-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-(thiophen-3-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-(thiophen-3-yl)ethanone
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-thienylacetyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.552398
• LogD (pH = 7.4): 0.17259268
• Log P: 0.70074105
• 摩尔折射率: 95.8699 cm^3
• 极化性: 37.36834 Å^3
• 极化表面积: 53.01 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: 0.67
• LOG S: -2.34
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5