2-methyl-8-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 604536
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC2(N=C(NC2=O)C)CC1
• Canonical SMILES: CC1=NC2(C(=O)N1)CCN(CC2)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C20H24N4O2/c1-11-5-6-12(2)16-15(11)13(3)17(22-16)18(25)24-9-7-20(8-10-24)19(26)21-14(4)23-20/h5-6,22H,7-10H2,1-4H3,(H,21,23,26)
• InChIKey: KZTKKBNANLCDNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-methyl-8-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-methyl-8-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.202438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7816013
• LogD (pH = 7.4): 1.7909153
• Log P: 1.7910359
• 摩尔折射率: 100.9467 cm^3
• 极化性: 38.870575 Å^3
• 极化表面积: 77.56 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: 3
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.78
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 1