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

• ChemBase编号: 592353
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)OC)C(C)C
• InChI: InChI=1S/C27H35N3O4/c1-20(2)30-25(31)27(29(26(30)32)16-13-21-5-9-23(33-3)10-6-21)14-17-28(18-15-27)19-22-7-11-24(34-4)12-8-22/h5-12,20H,13-19H2,1-4H3
• InChIKey: KVYFBRWAOCGOHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-8-[(4-methoxyphenyl)methyl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-8-[(4-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-8-(4-methoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.59521955
• LogD (pH = 7.4): 2.3509321
• Log P: 3.447733
• 摩尔折射率: 132.4044 cm^3
• 极化性: 51.38008 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.26
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5