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

• ChemBase编号: 596141
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(c2n([C@@H]3C[C@H](N(C3)C)C(=O)OC)ccn2)sc(nc1)N1CCCC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)n1ccnc1c1cnc(s1)N1CCCC1
• InChI: InChI=1S/C17H23N5O2S/c1-20-11-12(9-13(20)16(23)24-2)22-8-5-18-15(22)14-10-19-17(25-14)21-6-3-4-7-21/h5,8,10,12-13H,3-4,6-7,9,11H2,1-2H3/t12-,13+/m1/s1
• InChIKey: SMNXAFDGCLGGAB-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-{2-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-{2-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]imidazol-1-yl}pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-[2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1H-imidazol-1-yl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5994853
• LogD (pH = 7.4): 1.7121346
• Log P: 1.7594924
• 摩尔折射率: 106.6312 cm^3
• 极化性: 37.453495 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -0.88
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5