(3S,4S)-N-(3-chloro-2-fluorophenyl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 824950
• 分子式: C15H19ClFN3O3
• 平均质量: 343.7810632
• 单一同位素质量: 343.10989738
• SMILES: N1(C(=O)Nc2c(c(Cl)ccc2)F)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)Nc1cccc(c1F)Cl
• InChI: InChI=1S/C15H19ClFN3O3/c16-10-2-1-3-11(14(10)17)18-15(22)20-8-12(13(21)9-20)19-4-6-23-7-5-19/h1-3,12-13,21H,4-9H2,(H,18,22)/t12-,13-/m0/s1
• InChIKey: GWSQMPKDGZYLPM-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(3-chloro-2-fluorophenyl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(3-chloro-2-fluorophenyl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-(3-chloro-2-fluorophenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.294088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46526846
• LogD (pH = 7.4): 1.1101516
• Log P: 1.1295606
• 摩尔折射率: 85.1696 cm^3
• 极化性: 32.326603 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.26
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 2