N-[(3S,4R)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 381151
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1oc(nn1)c1ccccc1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C17H24N4O3S/c1-12(2)14-9-21(10-15(14)20-25(3,22)23)11-16-18-19-17(24-16)13-7-5-4-6-8-13/h4-8,12,14-15,20H,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: CZBQJEVYJCMRQJ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.451893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80774194
• LogD (pH = 7.4): 0.5325676
• Log P: 0.6700338
• 摩尔折射率: 107.0821 cm^3
• 极化性: 38.412113 Å^3
• 极化表面积: 88.33 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: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.94
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5