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

• ChemBase编号: 469149
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: n1c(noc1C1CCCC1)CN1C[C@H]([C@@H](C1)C(C)C)NS(=O)(=O)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C16H28N4O3S/c1-11(2)13-8-20(9-14(13)19-24(3,21)22)10-15-17-16(23-18-15)12-6-4-5-7-12/h11-14,19H,4-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: QQQHQESDQJDDEW-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.450891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4331285
• LogD (pH = 7.4): 1.8280162
• Log P: 1.8367243
• 摩尔折射率: 92.8966 cm^3
• 极化性: 36.57666 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: 1.98
• LOG S: -2.48
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5