2-(5-fluoro-1,3-dimethyl-1H-indole-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 350993
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C20H24FN3O2/c1-13-15-11-14(21)5-6-16(15)23(3)17(13)18(25)24-10-8-20(12-24)7-4-9-22(2)19(20)26/h5-6,11H,4,7-10,12H2,1-3H3
• InChIKey: NLIDOBGCRGINCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-1,3-dimethyl-1H-indole-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-fluoro-1,3-dimethylindole-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-fluoro-1,3-dimethyl-1H-indol-2-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1217093
• LogD (pH = 7.4): 2.1217098
• Log P: 2.1217098
• 摩尔折射率: 98.661 cm^3
• 极化性: 37.88073 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.7
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 1