4-[(2,4-dimethoxyphenyl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 480769
• 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)OC)OC)C)CCN(C(=O)CC2)CC
• Canonical SMILES: COc1ccc(c(c1)OC)CN1CCN(C2(C1)CCC(=O)N(CC2)CC)C
• InChI: InChI=1S/C21H33N3O3/c1-5-24-11-10-21(9-8-20(24)25)16-23(13-12-22(21)2)15-17-6-7-18(26-3)14-19(17)27-4/h6-7,14H,5,8-13,15-16H2,1-4H3
• InChIKey: BOOQQXUJRXKZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dimethoxyphenyl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(2,4-dimethoxyphenyl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(2,4-dimethoxybenzyl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7337111
• LogD (pH = 7.4): -0.03942927
• Log P: 1.3192649
• 摩尔折射率: 107.9366 cm^3
• 极化性: 42.10383 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: 1.52
• LOG S: -3.24
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5