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

• ChemBase编号: 502467
• 分子式: C14H26N4O4S
• 平均质量: 346.44564
• 单一同位素质量: 346.16747633
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1nc(no1)CCOC)CCC)C
• Canonical SMILES: COCCc1noc(n1)CN1C[C@H]([C@@H](C1)CCC)NS(=O)(=O)C
• InChI: InChI=1S/C14H26N4O4S/c1-4-5-11-8-18(9-12(11)17-23(3,19)20)10-14-15-13(16-22-14)6-7-21-2/h11-12,17H,4-10H2,1-3H3/t11-,12-/m1/s1
• InChIKey: WFABUKRHIJASIL-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-((3S*,4R*)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-propyl-3-pyrrolidinyl)methanesulfonamide

理论计算性质

JChem

• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.582767
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5124927
• LogD (pH = 7.4): 0.32063746
• Log P: 0.3545677
• 摩尔折射率: 87.5006 cm^3
• 极化性: 34.36493 Å^3

Provided by Chembridge

• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.3