5-{[4-(methylsulfanyl)phenyl]methyl}-5-{3-oxo-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 457954
• 分子式: C29H37N3O2S
• 平均质量: 491.68798
• 单一同位素质量: 491.26064844
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(SC)cc2)CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N2CCN(CC2)C2CCc3c(C2)cccc3)CCC(=O)N1
• InChI: InChI=1S/C29H37N3O2S/c1-35-26-10-6-22(7-11-26)21-29(14-12-27(33)30-29)15-13-28(34)32-18-16-31(17-19-32)25-9-8-23-4-2-3-5-24(23)20-25/h2-7,10-11,25H,8-9,12-21H2,1H3,(H,30,33)
• InChIKey: MRTWUVZRNMPVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(methylsulfanyl)phenyl]methyl}-5-{3-oxo-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[4-(methylsulfanyl)phenyl]methyl}-5-{3-oxo-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-[4-(methylthio)benzyl]-5-{3-oxo-3-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.2290125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8064317
• LogD (pH = 7.4): 3.5396428
• Log P: 4.093823
• 摩尔折射率: 144.0973 cm^3
• 极化性: 55.88004 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -4.04
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6