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

• ChemBase编号: 514919
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H35N3O3/c1-20(2)18-30-27(33)31(24-16-22-8-4-5-9-23(22)17-24)26(32)28(30)11-13-29(14-12-28)19-21-7-6-10-25(15-21)34-3/h4-10,15,20,24H,11-14,16-19H2,1-3H3
• InChIKey: WQICTBBMXUAMTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(3-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-[(3-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)-1-isobutyl-8-(3-methoxybenzyl)-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): 1.3203268
• LogD (pH = 7.4): 3.075459
• Log P: 4.17598
• 摩尔折射率: 133.4978 cm^3
• 极化性: 51.815872 Å^3
• 极化表面积: 53.09 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: 4.09
• LOG S: -4.98
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4