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

• ChemBase编号: 819046
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)C)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)C1Cc2c(C1)cccc2)C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)14-24-19(25)21(22(3)20(24)26)8-10-23(11-9-21)18-12-16-6-4-5-7-17(16)13-18/h4-7,15,18H,8-14H2,1-3H3
• InChIKey: URNZKWIOBUWNIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-inden-2-yl)-1-methyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1H-inden-2-yl)-1-methyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1H-inden-2-yl)-3-isobutyl-1-methyl-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): -0.7475135
• LogD (pH = 7.4): 0.61434895
• Log P: 2.609178
• 摩尔折射率: 102.422 cm^3
• 极化性: 39.551758 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.77
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2