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

• ChemBase编号: 857502
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2c3oc(cc3ccc2)C)CC1
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H22N2O3/c1-13-11-14-5-3-6-15(16(14)24-13)17(22)21-10-8-19(12-21)7-4-9-20(2)18(19)23/h3,5-6,11H,4,7-10,12H2,1-2H3
• InChIKey: ZNRWCYOPFPZMFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(2-methyl-1-benzofuran-7-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(2-methyl-1-benzofuran-7-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(2-methyl-1-benzofuran-7-yl)carbonyl]-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): 1.5818317
• LogD (pH = 7.4): 1.581832
• Log P: 1.581832
• 摩尔折射率: 91.5335 cm^3
• 极化性: 35.629314 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.48
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 1