N-[(3S,4R)-1-(4,5-dimethylthiophene-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 563339
• 分子式: C15H24N2O3S2
• 平均质量: 344.49266
• 单一同位素质量: 344.12283464
• SMILES: N1(C(=O)c2sc(c(c2)C)C)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1sc(c(c1)C)C)C
• InChI: InChI=1S/C15H24N2O3S2/c1-9(2)12-7-17(8-13(12)16-22(5,19)20)15(18)14-6-10(3)11(4)21-14/h6,9,12-13,16H,7-8H2,1-5H3/t12-,13+/m0/s1
• InChIKey: YPHAZCARCIETDM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(4,5-dimethylthiophene-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(4,5-dimethylthiophene-2-carbonyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(4,5-dimethyl-2-thienyl)carbonyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.399499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0194118
• LogD (pH = 7.4): 2.0190315
• Log P: 2.0194166
• 摩尔折射率: 89.0444 cm^3
• 极化性: 34.731747 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.4
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3