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

• ChemBase编号: 741007
• 分子式: C17H25ClN2O3S
• 平均质量: 372.91
• 单一同位素质量: 372.12744135
• SMILES: N1(C(=O)c2sc(cc2)Cl)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)c1ccc(s1)Cl
• InChI: InChI=1S/C17H25ClN2O3S/c1-11-5-19(6-12(2)23-11)7-13-8-20(9-14(13)10-21)17(22)15-3-4-16(18)24-15/h3-4,11-14,21H,5-10H2,1-2H3/t11-,12+,13-,14-/m1/s1
• InChIKey: BFVQZXYHNWLZKO-XJFOESAGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-chlorothiophene-2-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-chlorothiophene-2-carbonyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(5-chloro-2-thienyl)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): -0.54683614
• LogD (pH = 7.4): 1.1550572
• Log P: 1.6230557
• 摩尔折射率: 95.5673 cm^3
• 极化性: 37.314 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.9
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4