N-[(3S,4R)-1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 469049
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C17H27N5O3S/c1-5-6-13-9-22(10-14(13)20-26(4,23)24)11-16-18-19-17(25-16)15-8-7-12(2)21(15)3/h7-8,13-14,20H,5-6,9-11H2,1-4H3/t13-,14-/m1/s1
• InChIKey: WZUPYMLOHKTXTD-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-((3S*,4R*)-1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-propyl-3-pyrrolidinyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.583183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0611757
• LogD (pH = 7.4): 0.15415548
• Log P: 0.250706
• 摩尔折射率: 111.8172 cm^3
• 极化性: 39.663082 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.44
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6