N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 691189
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CC(C(=O)NC(CC2Cc3c(C2)cccc3)(C)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NC(CC1Cc2c(C1)cccc2)(C)C)C
• InChI: InChI=1S/C22H33N3O2/c1-22(2,14-16-11-17-7-5-6-8-18(17)12-16)23-21(27)19-13-20(26)25(15-19)10-9-24(3)4/h5-8,16,19H,9-15H2,1-4H3,(H,23,27)
• InChIKey: LOIORSQDPMREQA-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]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]-1-[2-(dimethylamino)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.8279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9050097
• LogD (pH = 7.4): 0.85030437
• Log P: 1.949666
• 摩尔折射率: 108.7917 cm^3
• 极化性: 42.124428 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.8
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7