8-[(2,5-difluorophenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 338862
• 分子式: C28H28F2N4O2
• 平均质量: 490.5443264
• 单一同位素质量: 490.2180326
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccc(c1)F)F)CC2)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1)F
• InChI: InChI=1S/C28H28F2N4O2/c29-24-8-9-25(30)23(17-24)20-32-15-11-28(12-16-32)26(35)33(19-22-7-4-13-31-18-22)27(36)34(28)14-10-21-5-2-1-3-6-21/h1-9,13,17-18H,10-12,14-16,19-20H2
• InChIKey: FGWAEMUYCLYJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,5-difluorophenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,5-difluorophenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,5-difluorobenzyl)-1-(2-phenylethyl)-3-(3-pyridinylmethyl)-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): 1.8048581
• LogD (pH = 7.4): 3.4744604
• Log P: 3.7818968
• 摩尔折射率: 133.1991 cm^3
• 极化性: 50.68646 Å^3
• 极化表面积: 56.75 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: 3.48
• LOG S: -5.26
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7