(3S,4S)-N-(2,3-difluorophenyl)-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carboxamide

• ChemBase编号: 456487
• 分子式: C14H18F2N2O3
• 平均质量: 300.3011264
• 单一同位素质量: 300.12854889
• SMILES: N1(C(=O)Nc2c(c(F)ccc2)F)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)Nc1cccc(c1F)F)C
• InChI: InChI=1S/C14H18F2N2O3/c1-8(2)21-12-7-18(6-11(12)19)14(20)17-10-5-3-4-9(15)13(10)16/h3-5,8,11-12,19H,6-7H2,1-2H3,(H,17,20)/t11-,12-/m0/s1
• InChIKey: IWWBMJZERSWJGA-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(2,3-difluorophenyl)-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(2,3-difluorophenyl)-3-hydroxy-4-isopropoxypyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-(2,3-difluorophenyl)-3-hydroxy-4-isopropoxypyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.192828
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5944805
• LogD (pH = 7.4): 1.5944148
• Log P: 1.5944813
• 摩尔折射率: 73.6985 cm^3
• 极化性: 27.492153 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.89
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3