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

• ChemBase编号: 684160
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)C(=O)N1CCC2(C1)CCCN(C2=O)C(C)C
• InChI: InChI=1S/C21H26FN3O2/c1-14(2)25-9-4-7-21(20(25)27)8-10-24(13-21)19(26)18-12-15-11-16(22)5-6-17(15)23(18)3/h5-6,11-12,14H,4,7-10,13H2,1-3H3
• InChIKey: VPNJROOHPMAUMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-1-methyl-1H-indole-2-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-fluoro-1-methylindole-2-carbonyl)-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-fluoro-1-methyl-1H-indol-2-yl)carbonyl]-7-isopropyl-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): 2.3816707
• LogD (pH = 7.4): 2.3816714
• Log P: 2.3816714
• 摩尔折射率: 102.7872 cm^3
• 极化性: 39.795044 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.16
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2