1-ethyl-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1H-indole

• ChemBase编号: 503338
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: n1(c2c(cc1)cc(CN1CC(CC1)COC)cc2)CC
• Canonical SMILES: COCC1CCN(C1)Cc1ccc2c(c1)ccn2CC
• InChI: InChI=1S/C17H24N2O/c1-3-19-9-7-16-10-14(4-5-17(16)19)11-18-8-6-15(12-18)13-20-2/h4-5,7,9-10,15H,3,6,8,11-13H2,1-2H3
• InChIKey: XITFFNKQYBTQMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 1-ethyl-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}indole
• 别名: 1-ethyl-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7860874
• LogD (pH = 7.4): 0.45445737
• Log P: 2.6126635
• 摩尔折射率: 83.9262 cm^3
• 极化性: 33.574738 Å^3
• 极化表面积: 17.4 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: 2
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.29
• 极化表面积: 17.4 Å^2
• 可自由旋转的化学键: 5