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

• ChemBase编号: 608935
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: c1(nnc(o1)CN1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC)c1occc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1nnc(o1)c1ccco1
• InChI: InChI=1S/C15H22N4O4S/c1-3-5-11-8-19(9-12(11)18-24(2,20)21)10-14-16-17-15(23-14)13-6-4-7-22-13/h4,6-7,11-12,18H,3,5,8-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: AJBVFRPLAOKQMI-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5830145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2926354
• LogD (pH = 7.4): -0.18423058
• Log P: -0.11216999
• 摩尔折射率: 99.5254 cm^3
• 极化性: 35.359825 Å^3
• 极化表面积: 101.47 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: 7
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.31
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 6