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

• ChemBase编号: 835726
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C20H25N3O2/c1-14-6-4-7-15-12-16(22(3)17(14)15)18(24)23-11-9-20(13-23)8-5-10-21(2)19(20)25/h4,6-7,12H,5,8-11,13H2,1-3H3
• InChIKey: JKOZHQRVWBEFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,7-dimethyl-1H-indole-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1,7-dimethylindole-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1,7-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): 1.9790076
• LogD (pH = 7.4): 1.9790078
• Log P: 1.9790078
• 摩尔折射率: 98.4446 cm^3
• 极化性: 38.220123 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: 0.92
• LOG S: -2.46
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 1