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

• ChemBase编号: 558898
• 分子式: C14H24N4O3S
• 平均质量: 328.43036
• 单一同位素质量: 328.15691165
• SMILES: n1c(noc1CN1C[C@H](NS(=O)(=O)C)[C@H](C1)CCC)C1CC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C14H24N4O3S/c1-3-4-11-7-18(8-12(11)17-22(2,19)20)9-13-15-14(16-21-13)10-5-6-10/h10-12,17H,3-9H2,1-2H3/t11-,12-/m0/s1
• InChIKey: JINMAUYCWWMADF-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.58276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25425187
• LogD (pH = 7.4): 1.0757122
• Log P: 1.1085542
• 摩尔折射率: 83.747 cm^3
• 极化性: 32.91607 Å^3
• 极化表面积: 88.33 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: 0.65
• LOG S: -1.14
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6