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

• ChemBase编号: 560929
• 分子式: C15H24N2O4S
• 平均质量: 328.42706
• 单一同位素质量: 328.14567826
• SMILES: c1(C(=O)N2C[C@@H](NS(=O)(=O)C)[C@@H](C2)CCC)c(oc(c1)C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C15H24N2O4S/c1-5-6-12-8-17(9-14(12)16-22(4,19)20)15(18)13-7-10(2)21-11(13)3/h7,12,14,16H,5-6,8-9H2,1-4H3/t12-,14-/m1/s1
• InChIKey: IDAPYEILZKSTPD-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.532991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6441671
• LogD (pH = 7.4): 0.64388764
• Log P: 0.64417076
• 摩尔折射率: 84.9222 cm^3
• 极化性: 32.954773 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.0
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4