4-[(2-ethyl-1-benzofuran-3-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 600435
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(c(oc2c1cccc2)CC)CN1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CCc1oc2c(c1CN1CCN(C3(C1)CCN(CC3)C)C)cccc2
• InChI: InChI=1S/C21H31N3O/c1-4-19-18(17-7-5-6-8-20(17)25-19)15-24-14-13-23(3)21(16-24)9-11-22(2)12-10-21/h5-8H,4,9-16H2,1-3H3
• InChIKey: VEBOGOIPVWQPKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.18692
• LogD (pH = 7.4): -1.7579333
• Log P: 2.593544
• 摩尔折射率: 104.5063 cm^3
• 极化性: 41.75205 Å^3
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.52
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 3