(2S,4R)-1-[(3-fluorophenyl)methyl]-N-methyl-4-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 319517
• 分子式: C18H24FN5OS
• 平均质量: 377.4794632
• 单一同位素质量: 377.16855963
• SMILES: N1([C@H](C(=O)NC)C[C@@H](Nc2sc(nn2)CCC)C1)Cc1cc(F)ccc1
• Canonical SMILES: CCCc1nnc(s1)N[C@H]1CN([C@@H](C1)C(=O)NC)Cc1cccc(c1)F
• InChI: InChI=1S/C18H24FN5OS/c1-3-5-16-22-23-18(26-16)21-14-9-15(17(25)20-2)24(11-14)10-12-6-4-7-13(19)8-12/h4,6-8,14-15H,3,5,9-11H2,1-2H3,(H,20,25)(H,21,23)/t14-,15+/m1/s1
• InChIKey: PXYQKKNFXYOBJA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-fluorophenyl)methyl]-N-methyl-4-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-fluorophenyl)methyl]-N-methyl-4-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-fluorobenzyl)-N-methyl-4-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.48118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3527871
• LogD (pH = 7.4): 2.0888035
• Log P: 2.1141837
• 摩尔折射率: 102.6884 cm^3
• 极化性: 38.02092 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.38
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7