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

• ChemBase编号: 672696
• 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)Cc1ncccc1
• Canonical SMILES: Nc1scc(n1)CCNC(=O)C1CN(C(=O)C1)Cc1ccccn1
• InChI: InChI=1S/C16H19N5O2S/c17-16-20-13(10-24-16)4-6-19-15(23)11-7-14(22)21(8-11)9-12-3-1-2-5-18-12/h1-3,5,10-11H,4,6-9H2,(H2,17,20)(H,19,23)
• InChIKey: HPJHPCATIZUEBC-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-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.014504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4919348
• LogD (pH = 7.4): -0.41622716
• Log P: -0.41520065
• 摩尔折射率: 90.0648 cm^3
• 极化性: 34.41512 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