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

• ChemBase编号: 767337
• 分子式: C13H24N4O3S
• 平均质量: 316.41966
• 单一同位素质量: 316.15691165
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1nnc(o1)CC)C(C)C)C
• Canonical SMILES: CCc1nnc(o1)CN1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C13H24N4O3S/c1-5-12-14-15-13(20-12)8-17-6-10(9(2)3)11(7-17)16-21(4,18)19/h9-11,16H,5-8H2,1-4H3/t10-,11+/m0/s1
• InChIKey: QOYVLTKSMDERNZ-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.451086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.555234
• LogD (pH = 7.4): -0.5813132
• Log P: -0.53113586
• 摩尔折射率: 81.0481 cm^3
• 极化性: 31.800373 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: 1.02
• LOG S: -1.37
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5