8-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 732951
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H27N3O2/c1-13-4-5-14(2)20-19(13)16(15(3)23-20)10-18(26)24-8-6-21(7-9-24)11-17(25)22-12-21/h4-5,23H,6-12H2,1-3H3,(H,22,25)
• InChIKey: LVZUXIOCFAJFLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.448221
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7928681
• LogD (pH = 7.4): 1.7928683
• Log P: 1.7928684
• 摩尔折射率: 102.9642 cm^3
• 极化性: 40.19497 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 1.66
• LOG S: -3.19
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2