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

• ChemBase编号: 794433
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: c1(C(=O)N[C@H]2CN(S(=O)(=O)C)C[C@@H]2CCC)c(nc(o1)CC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1oc(nc1C)CC)S(=O)(=O)C
• InChI: InChI=1S/C15H25N3O4S/c1-5-7-11-8-18(23(4,20)21)9-12(11)17-15(19)14-10(3)16-13(6-2)22-14/h11-12H,5-9H2,1-4H3,(H,17,19)/t11-,12-/m0/s1
• InChIKey: OIIUFRAMJHLFIC-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.037685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07833487
• LogD (pH = 7.4): -0.07833424
• Log P: -0.078334145
• 摩尔折射率: 86.3554 cm^3
• 极化性: 33.946217 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5