3-methyl-1-(2-methylpropyl)-8-[(2,4,6-trimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 366494
• 分子式: C22H33N3O5
• 平均质量: 419.51452
• 单一同位素质量: 419.24202117
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(cc(cc1OC)OC)OC)CC2)CC(C)C)C
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)C)OC
• InChI: InChI=1S/C22H33N3O5/c1-15(2)13-25-21(27)23(3)20(26)22(25)7-9-24(10-8-22)14-17-18(29-5)11-16(28-4)12-19(17)30-6/h11-12,15H,7-10,13-14H2,1-6H3
• InChIKey: UATGRRXLMRMMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-8-[(2,4,6-trimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-8-[(2,4,6-trimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-methyl-8-(2,4,6-trimethoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.40729985
• LogD (pH = 7.4): 1.2900399
• Log P: 1.7478474
• 摩尔折射率: 114.0768 cm^3
• 极化性: 44.334824 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.39
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 3