5-(naphthalen-1-ylmethyl)-5-{3-oxo-3-[4-(quinazolin-4-yl)piperazin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 381492
• 分子式: C30H31N5O2
• 平均质量: 493.59944
• 单一同位素质量: 493.24777526
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)CCC2(NC(=O)CC2)Cc2c3c(ccc2)cccc3)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)c1ncnc2c1cccc2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C30H31N5O2/c36-27-12-14-30(33-27,20-23-8-5-7-22-6-1-2-9-24(22)23)15-13-28(37)34-16-18-35(19-17-34)29-25-10-3-4-11-26(25)31-21-32-29/h1-11,21H,12-20H2,(H,33,36)
• InChIKey: IOGSTHRICJPXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(naphthalen-1-ylmethyl)-5-{3-oxo-3-[4-(quinazolin-4-yl)piperazin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-(naphthalen-1-ylmethyl)-5-{3-oxo-3-[4-(quinazolin-4-yl)piperazin-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-(1-naphthylmethyl)-5-{3-oxo-3-[4-(4-quinazolinyl)-1-piperazinyl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.402732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.768642
• LogD (pH = 7.4): 3.8342128
• Log P: 3.8351183
• 摩尔折射率: 144.3947 cm^3
• 极化性: 57.38124 Å^3
• 极化表面积: 78.43 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: 2.83
• LOG S: -4.39
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6