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

• ChemBase编号: 865674
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]([C@@H](NC(=O)c2c(onc2CC)C)C1)C(C)C)C
• Canonical SMILES: CCc1noc(c1C(=O)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C)C
• InChI: InChI=1S/C15H25N3O4S/c1-6-12-14(10(4)22-17-12)15(19)16-13-8-18(23(5,20)21)7-11(13)9(2)3/h9,11,13H,6-8H2,1-5H3,(H,16,19)/t11-,13+/m1/s1
• InChIKey: DIGVNAGFCTVXCV-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-5-methyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.415522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34325874
• LogD (pH = 7.4): 0.34326532
• Log P: 0.34326577
• 摩尔折射率: 87.8671 cm^3
• 极化性: 33.943188 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: 1.47
• LOG S: -2.96
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4