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

• ChemBase编号: 337920
• 分子式: C29H29F2N3O2
• 平均质量: 489.5562664
• 单一同位素质量: 489.22278362
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)F)F)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1F)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C29H29F2N3O2/c30-25-12-11-24(19-26(25)31)20-32-17-14-29(15-18-32)27(35)33(21-23-9-5-2-6-10-23)28(36)34(29)16-13-22-7-3-1-4-8-22/h1-12,19H,13-18,20-21H2
• InChIKey: MISKBMRRLQIYDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-[(3,4-difluorophenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-[(3,4-difluorophenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-(3,4-difluorobenzyl)-1-(2-phenylethyl)-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): 2.9150019
• LogD (pH = 7.4): 4.588606
• Log P: 4.9995694
• 摩尔折射率: 135.356 cm^3
• 极化性: 51.564808 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 4.91
• LOG S: -6.16
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7