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

• ChemBase编号: 547850
• 分子式: C14H25N5O4S
• 平均质量: 359.4444
• 单一同位素质量: 359.16272531
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(c2nc(on2)C)C1)C(C)C)N1CCOCC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)N1CCOCC1)c1noc(n1)C)C
• InChI: InChI=1S/C14H25N5O4S/c1-10(2)12-8-18(14-15-11(3)23-16-14)9-13(12)17-24(20,21)19-4-6-22-7-5-19/h10,12-13,17H,4-9H2,1-3H3/t12-,13+/m1/s1
• InChIKey: OEWQNVABBNXJAG-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.133268
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.009967811
• LogD (pH = 7.4): 0.009267869
• Log P: 0.009978256
• 摩尔折射率: 90.2592 cm^3
• 极化性: 34.81674 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.37
• LOG S: -1.96
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3