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

• ChemBase编号: 660812
• 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]([C@@H](C1)C(C)C)NS(=O)(=O)C)c1occc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1nnc(o1)c1ccco1)C
• InChI: InChI=1S/C15H22N4O4S/c1-10(2)11-7-19(8-12(11)18-24(3,20)21)9-14-16-17-15(23-14)13-5-4-6-22-13/h4-6,10-12,18H,7-9H2,1-3H3/t11-,12+/m0/s1
• InChIKey: OLSVYURCZIFLOS-NWDGAFQWSA-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-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-((3S*,4R*)-1-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}-4-isopropylpyrrolidin-3-yl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.451478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5721508
• LogD (pH = 7.4): -0.36450964
• Log P: -0.26971954
• 摩尔折射率: 99.473 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.15
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 5