5-(3-{2-azabicyclo[2.2.1]heptan-2-yl}-3-oxopropyl)-5-(thiophen-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 443041
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2sccc2)C2CC(C1)CC2
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CC2CC1CC2)Cc1cccs1
• InChI: InChI=1S/C18H24N2O2S/c21-16-5-7-18(19-16,11-15-2-1-9-23-15)8-6-17(22)20-12-13-3-4-14(20)10-13/h1-2,9,13-14H,3-8,10-12H2,(H,19,21)
• InChIKey: UWHOGJQDZYEXPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{2-azabicyclo[2.2.1]heptan-2-yl}-3-oxopropyl)-5-(thiophen-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-(3-{2-azabicyclo[2.2.1]heptan-2-yl}-3-oxopropyl)-5-(thiophen-2-ylmethyl)pyrrolidin-2-one
• 别名: 5-[3-(2-azabicyclo[2.2.1]hept-2-yl)-3-oxopropyl]-5-(2-thienylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.281498
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7755814
• LogD (pH = 7.4): 1.7755821
• Log P: 1.7755821
• 摩尔折射率: 89.8924 cm^3
• 极化性: 35.010315 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.12
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5