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

• ChemBase编号: 822024
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H33N3O3/c1-17(2)16-24-10-8-23(9-11-24)21(27)26(22(28)25(23)12-13-29-3)20-14-18-6-4-5-7-19(18)15-20/h4-7,17,20H,8-16H2,1-3H3
• InChIKey: FSZWUZRBUKEEJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-isobutyl-1-(2-methoxyethyl)-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): -0.82451135
• LogD (pH = 7.4): 0.4557325
• Log P: 2.5622025
• 摩尔折射率: 113.4655 cm^3
• 极化性: 44.082172 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: 2.49
• LOG S: -3.86
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4