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

• ChemBase编号: 436138
• 分子式: C16H26N2O3S2
• 平均质量: 358.51924
• 单一同位素质量: 358.1384847
• SMILES: c1(C(=O)N2C[C@H]([C@H](NS(=O)(=O)C)C2)C(C)C)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C16H26N2O3S2/c1-6-12-11(4)22-9-14(12)16(19)18-7-13(10(2)3)15(8-18)17-23(5,20)21/h9-10,13,15,17H,6-8H2,1-5H3/t13-,15+/m0/s1
• InChIKey: ZOAVEXHNAAPQKY-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.399721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3315408
• LogD (pH = 7.4): 2.331161
• Log P: 2.3315458
• 摩尔折射率: 93.8613 cm^3
• 极化性: 36.556725 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.79
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4