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

• ChemBase编号: 767333
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(c3c(C2)cccc3)cc1)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)CCC(C)C
• InChI: InChI=1S/C28H35N3O2/c1-4-30-26(32)28(31(27(30)33)14-11-20(2)3)12-15-29(16-13-28)19-21-9-10-25-23(17-21)18-22-7-5-6-8-24(22)25/h5-10,17,20H,4,11-16,18-19H2,1-3H3
• InChIKey: DGQMBFOUKHEVLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(9H-fluoren-2-ylmethyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-(9H-fluoren-2-ylmethyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-8-(9H-fluoren-2-ylmethyl)-1-(3-methylbutyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5564058
• LogD (pH = 7.4): 3.1891303
• Log P: 4.7100577
• 摩尔折射率: 132.9292 cm^3
• 极化性: 52.446453 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 5.28
• LOG S: -6.04
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4