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

• ChemBase编号: 383523
• 分子式: C14H24N4O3S
• 平均质量: 328.43036
• 单一同位素质量: 328.15691165
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1nc(no1)C)C(C)C)C1CC1
• Canonical SMILES: Cc1noc(n1)CN1C[C@@H]([C@H](C1)NS(=O)(=O)C1CC1)C(C)C
• InChI: InChI=1S/C14H24N4O3S/c1-9(2)12-6-18(8-14-15-10(3)16-21-14)7-13(12)17-22(19,20)11-4-5-11/h9,11-13,17H,4-8H2,1-3H3/t12-,13+/m1/s1
• InChIKey: MTHYBVDVQVNSHQ-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.483816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.026960732
• LogD (pH = 7.4): 0.90070117
• Log P: 0.9448353
• 摩尔折射率: 83.7542 cm^3
• 极化性: 32.916607 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: 0.85
• LOG S: -1.31
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5