N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 593734
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCCCN1CCCC1=O
• InChI: InChI=1S/C16H24N4O2S/c21-15-5-3-9-20(15)10-4-6-17-16(22)13-11-18-14(23-13)12-19-7-1-2-8-19/h11H,1-10,12H2,(H,17,22)
• InChIKey: QWUAHWJIKDVSBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.47168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.267403
• LogD (pH = 7.4): -0.26222098
• Log P: -0.20834337
• 摩尔折射率: 90.4873 cm^3
• 极化性: 34.38414 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.25
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7