8-[(2,4-dimethylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 336836
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(cc(cc1)C)C)CC2)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1C)C)C(C)C
• InChI: InChI=1S/C28H37N3O3/c1-20(2)31-26(32)28(30(27(31)33)15-12-23-7-10-25(34-5)11-8-23)13-16-29(17-14-28)19-24-9-6-21(3)18-22(24)4/h6-11,18,20H,12-17,19H2,1-5H3
• InChIKey: DZMCVIWVWMELDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,4-dimethylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,4-dimethylphenyl)methyl]-3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,4-dimethylbenzyl)-3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4137256
• LogD (pH = 7.4): 2.9900427
• Log P: 4.632247
• 摩尔折射率: 136.0236 cm^3
• 极化性: 52.3939 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 4.63
• LOG S: -5.53
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5