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

• ChemBase编号: 734355
• 分子式: C13H21N3O4S
• 平均质量: 315.38854
• 单一同位素质量: 315.12527717
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)c1onc(c1)C)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1onc(c1)C)S(=O)(=O)C)C
• InChI: InChI=1S/C13H21N3O4S/c1-8(2)10-6-16(21(4,18)19)7-11(10)14-13(17)12-5-9(3)15-20-12/h5,8,10-11H,6-7H2,1-4H3,(H,14,17)/t10-,11+/m1/s1
• InChIKey: HPRKLGLGWIHOKH-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.589812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63683176
• LogD (pH = 7.4): -0.6368551
• Log P: -0.6368303
• 摩尔折射率: 77.968 cm^3
• 极化性: 30.3706 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.87
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3