N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 854302
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(cc2c(c1)CCC2)OC)CNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C22H27N3O2/c1-27-20-13-17-7-4-6-16(17)12-19(20)15-24-22(26)21(25-10-2-3-11-25)18-8-5-9-23-14-18/h5,8-9,12-14,21H,2-4,6-7,10-11,15H2,1H3,(H,24,26)
• InChIKey: JKZPUISJHFQQIO-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]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.005735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0984126
• LogD (pH = 7.4): 2.5780382
• Log P: 2.7839282
• 摩尔折射率: 106.4906 cm^3
• 极化性: 41.0705 Å^3
• 极化表面积: 54.46 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: 2.69
• LOG S: -2.86
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6