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

• ChemBase编号: 348343
• 分子式: C25H27N3O2S
• 平均质量: 433.56578
• 单一同位素质量: 433.18239812
• SMILES: N1(C(c2nccs2)CCC1)C(=O)CCC1(NC(=O)CC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC1c1nccs1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H27N3O2S/c29-22-10-12-25(27-22,17-19-7-3-6-18-5-1-2-8-20(18)19)13-11-23(30)28-15-4-9-21(28)24-26-14-16-31-24/h1-3,5-8,14,16,21H,4,9-13,15,17H2,(H,27,29)
• InChIKey: IMCQQKBIVSFNHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.124625
• LogD (pH = 7.4): 3.1247883
• Log P: 3.1247904
• 摩尔折射率: 121.2244 cm^3
• 极化性: 48.254177 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: 2.36
• LOG S: -3.85
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6