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

• ChemBase编号: 458503
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)c2n(ccc2)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cccn1C
• InChI: InChI=1S/C17H25N3O3/c1-18-8-3-5-14(18)15(21)20-10-7-17(13-20)6-4-9-19(16(17)22)11-12-23-2/h3,5,8H,4,6-7,9-13H2,1-2H3
• InChIKey: OIGWVFDGKODREY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.86
• LOG S: -2.1
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.39973274
• LogD (pH = 7.4): 0.39973307
• Log P: 0.39973307
• 摩尔折射率: 88.1192 cm^3
• 极化性: 33.36691 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
• 质子受体: 3