N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 728690
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)CC(C(=O)NC(CC2Cc3c(C2)cccc3)(C)C)C1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NC(CC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C21H30N2O2/c1-14(2)23-13-18(11-19(23)24)20(25)22-21(3,4)12-15-9-16-7-5-6-8-17(16)10-15/h5-8,14-15,18H,9-13H2,1-4H3,(H,22,25)
• InChIKey: PLIBBEYUPOIOKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-1-isopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]-1-isopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.811133
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7044044
• LogD (pH = 7.4): 2.7044044
• Log P: 2.7044044
• 摩尔折射率: 99.94 cm^3
• 极化性: 38.75545 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: 2.93
• LOG S: -4.2
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5