8-[(2,6-difluorophenyl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 332107
• 分子式: C24H28F2N4O2
• 平均质量: 442.5015264
• 单一同位素质量: 442.2180326
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(F)cccc1F)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1c(F)cccc1F)Cc1ccccn1)C
• InChI: InChI=1S/C24H28F2N4O2/c1-17(2)14-30-23(32)29(15-18-6-3-4-11-27-18)22(31)24(30)9-12-28(13-10-24)16-19-20(25)7-5-8-21(19)26/h3-8,11,17H,9-10,12-16H2,1-2H3
• InChIKey: MRCJKDHDVRUJBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,6-difluorophenyl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,6-difluorophenyl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,6-difluorobenzyl)-1-isobutyl-3-(2-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): 1.3171307
• LogD (pH = 7.4): 2.8574884
• Log P: 3.0945377
• 摩尔折射率: 117.0535 cm^3
• 极化性: 44.809845 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.21
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5