N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 821191
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)CC(C(=O)NCc2cc3c(OC(C3)(C)C)cc2)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C22H25N3O3/c1-22(2)10-17-8-15(5-6-19(17)28-22)12-24-21(27)18-9-20(26)25(14-18)13-16-4-3-7-23-11-16/h3-8,11,18H,9-10,12-14H2,1-2H3,(H,24,27)
• InChIKey: OACUBOCXMHDCMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.15678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1778207
• LogD (pH = 7.4): 1.2490853
• Log P: 1.2500949
• 摩尔折射率: 105.8575 cm^3
• 极化性: 40.834305 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.63
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5