N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 388033
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(sc1)N)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCc1csc(n1)N
• InChI: InChI=1S/C16H19N5O2S/c17-16-20-13(10-24-16)3-5-19-15(23)12-6-14(22)21(9-12)8-11-2-1-4-18-7-11/h1-2,4,7,10,12H,3,5-6,8-9H2,(H2,17,20)(H,19,23)
• InChIKey: MYDJDOVZJYAYGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.0084505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6279947
• LogD (pH = 7.4): -0.49848115
• Log P: -0.49667254
• 摩尔折射率: 90.587 cm^3
• 极化性: 34.414303 Å^3
• 极化表面积: 101.21 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: 4
• 质子供体: 2
• Log P: -1.28
• LOG S: -0.64
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6