methyl 4-[({2-[5-oxo-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]ethyl}amino)methyl]benzoate

• ChemBase编号: 414100
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)Cc1nccs1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1Cc1nccs1
• InChI: InChI=1S/C19H23N3O3S/c1-25-19(24)15-4-2-14(3-5-15)12-20-9-8-16-6-7-18(23)22(16)13-17-21-10-11-26-17/h2-5,10-11,16,20H,6-9,12-13H2,1H3
• InChIKey: SIZRJLPSVMTVFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({2-[5-oxo-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]ethyl}amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({2-[5-oxo-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]ethyl}amino)methyl]benzoate
• 别名: methyl 4-[({2-[5-oxo-1-(1,3-thiazol-2-ylmethyl)-2-pyrrolidinyl]ethyl}amino)methyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.57395
• LogD (pH = 7.4): -0.40548813
• Log P: 1.5837725
• 摩尔折射率: 100.2005 cm^3
• 极化性: 38.87495 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.67
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8