N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 762223
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C(=O)(N(C1Cc2c(C1)cccc2)C)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(N(C1Cc2c(C1)cccc2)C)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C21H25N3O/c1-23(19-13-16-7-2-3-8-17(16)14-19)21(25)20(24-11-4-5-12-24)18-9-6-10-22-15-18/h2-3,6-10,15,19-20H,4-5,11-14H2,1H3
• InChIKey: MINROTBXHUHZOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5778456
• LogD (pH = 7.4): 2.205318
• Log P: 2.5459065
• 摩尔折射率: 99.7777 cm^3
• 极化性: 38.722572 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.34
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4