5-(naphthalen-2-ylmethyl)-5-{3-oxo-3-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 372403
• 分子式: C26H29N3O2S
• 平均质量: 447.59236
• 单一同位素质量: 447.19804818
• SMILES: N1(C(c2nccs2)CCCC1)C(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCCC1c1nccs1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H29N3O2S/c30-23-10-12-26(28-23,18-19-8-9-20-5-1-2-6-21(20)17-19)13-11-24(31)29-15-4-3-7-22(29)25-27-14-16-32-25/h1-2,5-6,8-9,14,16-17,22H,3-4,7,10-13,15,18H2,(H,28,30)
• InChIKey: TYCVSCTUSJQYEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(naphthalen-2-ylmethyl)-5-{3-oxo-3-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-(naphthalen-2-ylmethyl)-5-{3-oxo-3-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-(2-naphthylmethyl)-5-{3-oxo-3-[2-(1,3-thiazol-2-yl)-1-piperidinyl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.129141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5691936
• LogD (pH = 7.4): 3.569357
• Log P: 3.569359
• 摩尔折射率: 125.8254 cm^3
• 极化性: 50.096893 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.92
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6