8-(9H-fluoren-2-ylmethyl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 662767
• 分子式: C28H28N4O2
• 平均质量: 452.54752
• 单一同位素质量: 452.22122616
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(c3c(C2)cccc3)cc1)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C28H28N4O2/c1-30-27(34)32(19-21-5-4-12-29-17-21)26(33)28(30)10-13-31(14-11-28)18-20-8-9-25-23(15-20)16-22-6-2-3-7-24(22)25/h2-9,12,15,17H,10-11,13-14,16,18-19H2,1H3
• InChIKey: SMDSSNIDUPTDAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(9H-fluoren-2-ylmethyl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(9H-fluoren-2-ylmethyl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(9H-fluoren-2-ylmethyl)-1-methyl-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 17.709312
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0014915525
• LogD (pH = 7.4): 1.6875271
• Log P: 3.2491324
• 摩尔折射率: 132.2141 cm^3
• 极化性: 51.917805 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -5.05
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4