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

• ChemBase编号: 359643
• 分子式: C27H35FN4O3
• 平均质量: 482.5902032
• 单一同位素质量: 482.26931922
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(F)cccc1)CC2)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1F)CCN(C)C
• InChI: InChI=1S/C27H35FN4O3/c1-29(2)18-19-31-25(33)27(13-16-30(17-14-27)20-22-6-4-5-7-24(22)28)32(26(31)34)15-12-21-8-10-23(35-3)11-9-21/h4-11H,12-20H2,1-3H3
• InChIKey: BHVAQQHJCSEXBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[(2-fluorophenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[(2-fluorophenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-8-(2-fluorobenzyl)-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): -2.3498442
• LogD (pH = 7.4): 1.1593856
• Log P: 2.9933677
• 摩尔折射率: 135.0093 cm^3
• 极化性: 51.889942 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.18
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7