2-methoxy-1-{1-methyl-4-[3-(5-methylfuran-2-yl)butyl]-1,4,9-triazaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 782759
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: C12(N(CCN(C2)CCC(c2oc(cc2)C)C)C)CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CN(CCC(c1ccc(o1)C)C)CCN2C
• InChI: InChI=1S/C21H35N3O3/c1-17(19-6-5-18(2)27-19)7-10-23-14-13-22(3)21(16-23)8-11-24(12-9-21)20(25)15-26-4/h5-6,17H,7-16H2,1-4H3
• InChIKey: KAKZKXHRPCEOHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1-methyl-4-[3-(5-methylfuran-2-yl)butyl]-1,4,9-triazaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1-methyl-4-[3-(5-methylfuran-2-yl)butyl]-1,4,9-triazaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-(methoxyacetyl)-1-methyl-4-[3-(5-methyl-2-furyl)butyl]-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): -2.2705448
• LogD (pH = 7.4): -0.7061858
• Log P: 0.967213
• 摩尔折射率: 108.2383 cm^3
• 极化性: 41.844536 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: 2.07
• LOG S: -3.72
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 6