3-(2,3-dihydro-1H-inden-2-yl)-8-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 314717
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccc(c1)OC)O)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc(c(c1)CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)C1Cc2c(C1)cccc2)O
• InChI: InChI=1S/C28H35N3O4/c1-19(2)17-30-27(34)31(23-14-20-6-4-5-7-21(20)15-23)26(33)28(30)10-12-29(13-11-28)18-22-16-24(35-3)8-9-25(22)32/h4-9,16,19,23,32H,10-15,17-18H2,1-3H3
• InChIKey: KPGOYXMUYTYSFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(2-hydroxy-5-methoxybenzyl)-1-isobutyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 8.538486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70105755
• LogD (pH = 7.4): 2.302098
• Log P: 3.2600617
• 摩尔折射率: 135.4787 cm^3
• 极化性: 52.418716 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.27
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4