N-[(3S,4R)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 604855
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)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)c1ccc(o1)C#CC(O)(C)C)C
• InChI: InChI=1S/C18H26N2O5S/c1-12(2)14-10-20(11-15(14)19-26(5,23)24)17(21)16-7-6-13(25-16)8-9-18(3,4)22/h6-7,12,14-15,19,22H,10-11H2,1-5H3/t14-,15+/m0/s1
• InChIKey: HGWITVMDSOKAFI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furoyl]-4-isopropylpyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.398859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33114186
• LogD (pH = 7.4): 0.33076113
• Log P: 0.33114672
• 摩尔折射率: 95.8302 cm^3
• 极化性: 38.16655 Å^3
• 极化表面积: 99.85 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: 2
• Log P: 1.51
• LOG S: -3.28
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 5