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

• ChemBase编号: 422806
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H37N3O2/c1-18(2)16-27-23(30)28(21-14-19-8-6-7-9-20(19)15-21)22(29)25(27)10-12-26(13-11-25)17-24(3,4)5/h6-9,18,21H,10-17H2,1-5H3
• InChIKey: INVSUTNTKZCVCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(2,2-dimethylpropyl)-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): 0.8797954
• LogD (pH = 7.4): 2.2533648
• Log P: 4.231482
• 摩尔折射率: 120.5643 cm^3
• 极化性: 47.07461 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: 4.07
• LOG S: -4.9
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4