8-[(2,3-difluorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 330896
• 分子式: C27H31F2N3O2
• 平均质量: 467.5507464
• 单一同位素质量: 467.23843369
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(F)ccc1)F)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1F)F)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C27H31F2N3O2/c1-18(2)16-31-26(34)32(22-14-19-6-3-4-7-20(19)15-22)25(33)27(31)10-12-30(13-11-27)17-21-8-5-9-23(28)24(21)29/h3-9,18,22H,10-17H2,1-2H3
• InChIKey: BBDSNJAKXZFDNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-difluorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,3-difluorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-difluorobenzyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7013257
• LogD (pH = 7.4): 4.3060417
• Log P: 4.619055
• 摩尔折射率: 127.4674 cm^3
• 极化性: 48.627098 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.88
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4