7-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 594128
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: [nH]1c2c(c(c1C)CCN1C(=O)CCC3(C1)COCC3)cc(cc2F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)c(CCN1CC3(CCOC3)CCC1=O)c([nH]2)C
• InChI: InChI=1S/C19H22F2N2O2/c1-12-14(15-8-13(20)9-16(21)18(15)22-12)3-6-23-10-19(4-2-17(23)24)5-7-25-11-19/h8-9,22H,2-7,10-11H2,1H3
• InChIKey: FQTDIXUZSXJXFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• Acid pKa: 14.767247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.317293
• LogD (pH = 7.4): 2.3172932
• Log P: 2.3172932
• 摩尔折射率: 91.4562 cm^3
• 极化性: 35.496513 Å^3
• 极化表面积: 45.33 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: 1
• Log P: 2.62
• LOG S: -4.8
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3