5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 776927
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc2c(s1)CCCC2)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H24N4O2S/c25-19-10-15(13-24(19)12-14-4-3-8-21-11-14)20(26)22-9-7-18-23-16-5-1-2-6-17(16)27-18/h3-4,8,11,15H,1-2,5-7,9-10,12-13H2,(H,22,26)
• InChIKey: MKFTYLSVNBGGAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-1-(pyridin-3-ylmethyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 5-oxo-1-(3-pyridinylmethyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.17751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0252326
• LogD (pH = 7.4): 1.0972878
• Log P: 1.0983076
• 摩尔折射率: 103.259 cm^3
• 极化性: 39.722527 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.26
• LOG S: -1.78
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6