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

• ChemBase编号: 390664
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1[nH]c2c(c1C)cccc2F)C
• InChI: InChI=1S/C21H26FN3O2/c1-13(2)25-10-5-8-21(20(25)27)9-11-24(12-21)19(26)17-14(3)15-6-4-7-16(22)18(15)23-17/h4,6-7,13,23H,5,8-12H2,1-3H3
• InChIKey: RUOYZBNORIXQHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.831637
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6714158
• LogD (pH = 7.4): 2.6714027
• Log P: 2.6714168
• 摩尔折射率: 102.9317 cm^3
• 极化性: 39.804794 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 1.45
• LOG S: -3.15
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2