1-{5-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 842899
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)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)C(=O)C
• InChI: InChI=1S/C19H28N2O4S/c1-12-6-20(7-13(2)25-12)8-15-9-21(10-16(15)11-22)19(24)18-5-4-17(26-18)14(3)23/h4-5,12-13,15-16,22H,6-11H2,1-3H3/t12-,13+,15-,16-/m1/s1
• InChIKey: MJRUHCDOLYLPJK-OCVGTWLNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[(3R*,4R*)-3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.612675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94170016
• LogD (pH = 7.4): 0.40471143
• Log P: 0.543102
• 摩尔折射率: 101.7895 cm^3
• 极化性: 39.115685 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.22
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5