2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 583471
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCOC)CC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C22H28N2O4/c1-15-5-6-17-16(2)19(28-18(17)13-15)20(25)24-10-8-22(14-24)7-4-9-23(21(22)26)11-12-27-3/h5-6,13H,4,7-12,14H2,1-3H3
• InChIKey: WBOBJSUEAXJEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-7-(2-methoxyethyl)-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): 2.2821388
• LogD (pH = 7.4): 2.282139
• Log P: 2.282139
• 摩尔折射率: 107.3872 cm^3
• 极化性: 41.775394 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4