4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 682510
• 分子式: C14H23NO4S
• 平均质量: 301.40172
• 单一同位素质量: 301.13477922
• SMILES: N1(C(=O)C2CCS(=O)(=O)CC2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C14H23NO4S/c1-10-8-15(9-14(10,17)12-2-3-12)13(16)11-4-6-20(18,19)7-5-11/h10-12,17H,2-9H2,1H3/t10-,14+/m1/s1
• InChIKey: ZTTGVLAUISUVNX-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: (3R*,4R*)-3-cyclopropyl-1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.934427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.841305
• LogD (pH = 7.4): -0.8413039
• Log P: -0.84130377
• 摩尔折射率: 75.4714 cm^3
• 极化性: 30.40267 Å^3
• 极化表面积: 74.68 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: -0.78
• LOG S: -0.73
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 2