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

• ChemBase编号: 776683
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(c(cc2c(c1)CCC2)OC)CNC(=O)CC1CNCC1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)CC1CNCC1
• InChI: InChI=1S/C17H24N2O2/c1-21-16-9-14-4-2-3-13(14)8-15(16)11-19-17(20)7-12-5-6-18-10-12/h8-9,12,18H,2-7,10-11H2,1H3,(H,19,20)
• InChIKey: ATYWOCKLVXZYIN-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-(pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-(pyrrolidin-3-yl)acetamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-pyrrolidin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.679038
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5472668
• LogD (pH = 7.4): -1.4548502
• Log P: 1.6934396
• 摩尔折射率: 83.6483 cm^3
• 极化性: 32.37724 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.86
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5