N-[(3R,4S)-4-cyclopropyl-1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-yl]-3-methanesulfonylpropanamide

• ChemBase编号: 518098
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(CCC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1nc(oc1)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1coc(n1)C)CCS(=O)(=O)C
• InChI: InChI=1S/C16H25N3O4S/c1-11-17-13(10-23-11)7-19-8-14(12-3-4-12)15(9-19)18-16(20)5-6-24(2,21)22/h10,12,14-15H,3-9H2,1-2H3,(H,18,20)/t14-,15+/m1/s1
• InChIKey: PHGUVNILBONZND-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-pyrrolidinyl}-3-(methylsulfonyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.797498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8570092
• LogD (pH = 7.4): -1.4411075
• Log P: -1.4321201
• 摩尔折射率: 89.5429 cm^3
• 极化性: 35.701218 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.42
• LOG S: -1.89
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7