N-[(3S,4R)-1-(5-methyl-2-phenylfuran-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 759276
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: c1(C(=O)N2C[C@@H](NS(=O)(=O)C)[C@@H](C2)CCC)c(oc(c1)C)c1ccccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C20H26N2O4S/c1-4-8-16-12-22(13-18(16)21-27(3,24)25)20(23)17-11-14(2)26-19(17)15-9-6-5-7-10-15/h5-7,9-11,16,18,21H,4,8,12-13H2,1-3H3/t16-,18-/m1/s1
• InChIKey: JQIJBAXQKQBGJQ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-methyl-2-phenylfuran-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(5-methyl-2-phenylfuran-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-1-(5-methyl-2-phenyl-3-furoyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.5329895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0118322
• LogD (pH = 7.4): 2.0115528
• Log P: 2.0118358
• 摩尔折射率: 104.7862 cm^3
• 极化性: 42.063564 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.43
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5