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

• ChemBase编号: 837069
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)c2cc3n(ccc3cc2)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C21H27N3O3/c1-22-10-6-16-4-5-17(14-18(16)22)19(25)24-11-8-21(15-24)7-3-9-23(20(21)26)12-13-27-2/h4-6,10,14H,3,7-9,11-13,15H2,1-2H3
• InChIKey: LRKRUSFQRMBZKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4986094
• LogD (pH = 7.4): 1.4986098
• Log P: 1.4986098
• 摩尔折射率: 104.5694 cm^3
• 极化性: 40.824352 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.61
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4