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

• ChemBase编号: 699869
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(c3c(C2)cccc3)cc1)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)C
• InChI: InChI=1S/C31H33N3O3/c1-32-29(35)31(34(30(32)36)16-13-22-7-10-26(37-2)11-8-22)14-17-33(18-15-31)21-23-9-12-28-25(19-23)20-24-5-3-4-6-27(24)28/h3-12,19H,13-18,20-21H2,1-2H3
• InChIKey: WXWBPCJSRVLNJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(9H-fluoren-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(9H-fluoren-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(9H-fluoren-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-3-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): 1.4441428
• LogD (pH = 7.4): 3.0768673
• Log P: 4.5977945
• 摩尔折射率: 145.5892 cm^3
• 极化性: 57.182487 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: 4.78
• LOG S: -5.98
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5