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

• ChemBase编号: 607305
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C12(N(CCN(C1)Cc1c(cc(cc1)C)OC)C)CCN(C(=O)COC)CC2
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CN(CCN2C)Cc1ccc(cc1OC)C
• InChI: InChI=1S/C21H33N3O3/c1-17-5-6-18(19(13-17)27-4)14-23-12-11-22(2)21(16-23)7-9-24(10-8-21)20(25)15-26-3/h5-6,13H,7-12,14-16H2,1-4H3
• InChIKey: CKVRZXHFJQYQEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.835945
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8477448
• LogD (pH = 7.4): -0.11920022
• Log P: 1.12086
• 摩尔折射率: 108.2205 cm^3
• 极化性: 42.043312 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.22
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5