methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-{[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 424929
• 分子式: C19H22ClN3O3S
• 平均质量: 407.91428
• 单一同位素质量: 407.10704026
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCc1nc(sc1)C)c1cc(Cl)ccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1)Cl)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C19H22ClN3O3S/c1-11-22-14(10-27-11)9-21-18(24)15-8-16(19(25)26-3)23(2)17(15)12-5-4-6-13(20)7-12/h4-7,10,15-17H,8-9H2,1-3H3,(H,21,24)/t15-,16-,17-/m0/s1
• InChIKey: GIMCTEKCTSGDBH-ULQDDVLXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-{[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-{[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(3-chlorophenyl)-1-methyl-4-({[(2-methyl-1,3-thiazol-4-yl)methyl]amino}carbonyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.248617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4327118
• LogD (pH = 7.4): 2.1773005
• Log P: 2.2032733
• 摩尔折射率: 103.76 cm^3
• 极化性: 40.727516 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.58
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5