2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{1-oxaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 700213
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NC1CC2(OC1)CCCCC2)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C20H25FN2O2/c1-13-16(15-6-5-7-17(21)19(15)22-13)10-18(24)23-14-11-20(25-12-14)8-3-2-4-9-20/h5-7,14,22H,2-4,8-12H2,1H3,(H,23,24)
• InChIKey: BFYOXEIOCKRMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{1-oxaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{1-oxaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-1-oxaspiro[4.5]dec-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.464044
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0930183
• LogD (pH = 7.4): 3.0930183
• Log P: 3.0930183
• 摩尔折射率: 95.051 cm^3
• 极化性: 37.644722 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.13
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 3