2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 525915
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2cc3c(OC(C3)(C)C)cc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C22H32N2O3/c1-21(2)14-18-13-17(5-6-19(18)27-21)15-23-10-8-22(16-23)7-4-9-24(20(22)25)11-12-26-3/h5-6,13H,4,7-12,14-16H2,1-3H3
• InChIKey: AZRACYYRIQHZHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9585209
• LogD (pH = 7.4): 0.40148854
• Log P: 2.398945
• 摩尔折射率: 107.0869 cm^3
• 极化性: 41.626568 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.34
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5