4-{3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperazin-2-one

• ChemBase编号: 378867
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c3c(ccc2)cccc3)CC(=O)NCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCNC(=O)C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c26-19-8-10-22(24-19,11-9-21(28)25-13-12-23-20(27)15-25)14-17-6-3-5-16-4-1-2-7-18(16)17/h1-7H,8-15H2,(H,23,27)(H,24,26)
• InChIKey: FDQJBSOIUFNLHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperazin-2-one
• IUPAC传统名: 4-{3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperazin-2-one
• 别名: 4-{3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.939333
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.77379596
• LogD (pH = 7.4): 0.773796
• Log P: 0.77379614
• 摩尔折射率: 105.6246 cm^3
• 极化性: 42.092636 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -0.24
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5