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

• ChemBase编号: 318808
• 分子式: C26H32ClN3O3
• 平均质量: 470.00358
• 单一同位素质量: 469.21321958
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(Cl)cc1)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)Cl)C(C)C
• InChI: InChI=1S/C26H32ClN3O3/c1-19(2)30-24(31)26(13-16-28(17-14-26)18-21-4-8-22(27)9-5-21)29(25(30)32)15-12-20-6-10-23(33-3)11-7-20/h4-11,19H,12-18H2,1-3H3
• InChIKey: BBSNPKMSAFHPTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]-3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-chlorobenzyl)-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): 1.7484025
• LogD (pH = 7.4): 3.5118415
• Log P: 4.209449
• 摩尔折射率: 130.746 cm^3
• 极化性: 50.727383 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: 4.39
• LOG S: -5.26
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5