N-[(3S,4R)-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 598110
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: c1(C(=O)N2C[C@H]([C@H](NS(=O)(=O)C)C2)C(C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C15H25N3O4S/c1-6-13-16-10(4)14(22-13)15(19)18-7-11(9(2)3)12(8-18)17-23(5,20)21/h9,11-12,17H,6-8H2,1-5H3/t11-,12+/m0/s1
• InChIKey: VMJULRAXRZPAOW-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.399134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23588926
• LogD (pH = 7.4): -0.23626904
• Log P: -0.23588371
• 摩尔折射率: 86.303 cm^3
• 极化性: 33.946095 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.42
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4