4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 404876
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCNCC3)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C20H27N3O3/c1-14-16-5-4-15(25-3)12-17(16)26-18(14)19(24)23-11-10-22(2)20(13-23)6-8-21-9-7-20/h4-5,12,21H,6-11,13H2,1-3H3
• InChIKey: VQIXOIKCCXDXQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5558953
• LogD (pH = 7.4): -1.3238518
• Log P: 1.1207594
• 摩尔折射率: 101.2489 cm^3
• 极化性: 39.995045 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.92
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 2