2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 500615
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C21H27FN2O3/c1-14-16(15-5-3-6-17(22)20(15)23-14)13-19(25)24-10-8-21(9-11-24)18(26-2)7-4-12-27-21/h3,5-6,18,23H,4,7-13H2,1-2H3
• InChIKey: LBCDYKPGOASRCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.584073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9959726
• LogD (pH = 7.4): 1.9959726
• Log P: 1.9959728
• 摩尔折射率: 102.0536 cm^3
• 极化性: 40.185947 Å^3

Provided by Chembridge

• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.28