2-methoxy-1-{1-methyl-4-[(5-propylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 548728
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: C12(N(CCN(C1)Cc1oc(cc1)CCC)C)CCN(C(=O)COC)CC2
• Canonical SMILES: CCCc1ccc(o1)CN1CCN(C2(C1)CCN(CC2)C(=O)COC)C
• InChI: InChI=1S/C20H33N3O3/c1-4-5-17-6-7-18(26-17)14-22-13-12-21(2)20(16-22)8-10-23(11-9-20)19(24)15-25-3/h6-7H,4-5,8-16H2,1-3H3
• InChIKey: JXXKFPYZIJJRHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1-methyl-4-[(5-propylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1-methyl-4-[(5-propylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-(methoxyacetyl)-1-methyl-4-[(5-propyl-2-furyl)methyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.835945
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8733947
• LogD (pH = 7.4): -0.11871028
• Log P: 0.9920088
• 摩尔折射率: 103.3817 cm^3
• 极化性: 40.077602 Å^3
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.39
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 6