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

• ChemBase编号: 336200
• 分子式: C30H31N3O3
• 平均质量: 481.58544
• 单一同位素质量: 481.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(c3c(C2)cccc3)cc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)C
• InChI: InChI=1S/C30H31N3O3/c1-31-29(35)33(20-21-7-10-25(36-2)11-8-21)28(34)30(31)13-15-32(16-14-30)19-22-9-12-27-24(17-22)18-23-5-3-4-6-26(23)27/h3-12,17H,13-16,18-20H2,1-2H3
• InChIKey: ZQBDJNZMRHIQAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(9H-fluoren-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(9H-fluoren-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(9H-fluoren-2-ylmethyl)-3-(4-methoxybenzyl)-1-methyl-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): 1.133225
• LogD (pH = 7.4): 2.7485294
• Log P: 4.3091335
• 摩尔折射率: 140.8342 cm^3
• 极化性: 55.335136 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.73
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4