4-{2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]phenyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 774260
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S1(=O)(=O)CCN(c2c(C(=O)N3C[C@@]([C@@H](C3)C)(O)C)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1N1CCS(=O)(=O)CC1)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C17H24N2O4S/c1-13-11-19(12-17(13,2)21)16(20)14-5-3-4-6-15(14)18-7-9-24(22,23)10-8-18/h3-6,13,21H,7-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: ZFLIFDHRXJGIJG-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: (3R*,4R*)-1-[2-(1,1-dioxido-4-thiomorpholinyl)benzoyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.057638172
• LogD (pH = 7.4): 0.05763893
• Log P: 0.057638988
• 摩尔折射率: 92.8737 cm^3
• 极化性: 36.099525 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.91
• LOG S: -1.45
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2