8-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 332787
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(c(cc1)OC)C)OC)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c(c1OC)C)OC)CC
• InChI: InChI=1S/C27H35N3O5/c1-6-30-26(32)29(17-20-8-7-9-22(16-20)33-3)25(31)27(30)12-14-28(15-13-27)18-21-10-11-23(34-4)19(2)24(21)35-5/h7-11,16H,6,12-15,17-18H2,1-5H3
• InChIKey: GHDBUAOQXRWGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,4-dimethoxy-3-methylbenzyl)-1-ethyl-3-(3-methoxybenzyl)-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): 0.462982
• LogD (pH = 7.4): 2.2371147
• Log P: 3.0982468
• 摩尔折射率: 134.735 cm^3
• 极化性: 51.986774 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.91
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 4