(3S,4S)-3-hydroxy-4-(morpholin-4-yl)-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 556666
• 分子式: C16H20F3N3O4
• 平均质量: 375.3429096
• 单一同位素质量: 375.1405908
• SMILES: N1(C(=O)Nc2cc(OC(F)(F)F)ccc2)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)Nc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H20F3N3O4/c17-16(18,19)26-12-3-1-2-11(8-12)20-15(24)22-9-13(14(23)10-22)21-4-6-25-7-5-21/h1-3,8,13-14,23H,4-7,9-10H2,(H,20,24)/t13-,14-/m0/s1
• InChIKey: ZJTIIJPBWVTAPP-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-(morpholin-4-yl)-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-4-(morpholin-4-yl)-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3-hydroxy-4-morpholin-4-yl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.910345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1120127
• LogD (pH = 7.4): 1.792384
• Log P: 1.8139256
• 摩尔折射率: 83.2187 cm^3
• 极化性: 32.617847 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.48
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 4