1-(2-ethylpyrrolidin-1-yl)-3-(2-methyl-1H-indol-1-yl)propan-1-one

• ChemBase编号: 670284
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1C(CCC1)CC
• Canonical SMILES: CCC1CCCN1C(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H24N2O/c1-3-16-8-6-11-20(16)18(21)10-12-19-14(2)13-15-7-4-5-9-17(15)19/h4-5,7,9,13,16H,3,6,8,10-12H2,1-2H3
• InChIKey: QFJKVZFZVSMDNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethylpyrrolidin-1-yl)-3-(2-methyl-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-(2-ethylpyrrolidin-1-yl)-3-(2-methylindol-1-yl)propan-1-one
• 别名: 1-[3-(2-ethylpyrrolidin-1-yl)-3-oxopropyl]-2-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1955457
• LogD (pH = 7.4): 3.1955457
• Log P: 3.1955457
• 摩尔折射率: 86.0743 cm^3
• 极化性: 34.391037 Å^3
• 极化表面积: 25.24 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: 1
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.65
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4