N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 615716
• 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)NCc2c(cc3c(c2)CCC3)OC)C1)Cc1cnccc1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C22H25N3O3/c1-28-20-9-17-6-2-5-16(17)8-18(20)12-24-22(27)19-10-21(26)25(14-19)13-15-4-3-7-23-11-15/h3-4,7-9,11,19H,2,5-6,10,12-14H2,1H3,(H,24,27)
• InChIKey: WDZVNWMFAZHHEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.171633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.448466
• LogD (pH = 7.4): 1.5197306
• Log P: 1.5207403
• 摩尔折射率: 106.3721 cm^3
• 极化性: 40.758015 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.7
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6