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

• ChemBase编号: 343336
• 分子式: C30H31N3O2
• 平均质量: 465.58604
• 单一同位素质量: 465.24162725
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(c3c(C2)cccc3)cc1)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C30H31N3O2/c1-31-29(35)33(16-13-22-7-3-2-4-8-22)28(34)30(31)14-17-32(18-15-30)21-23-11-12-27-25(19-23)20-24-9-5-6-10-26(24)27/h2-12,19H,13-18,20-21H2,1H3
• InChIKey: HRWGJVGZPOUPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(9H-fluoren-2-ylmethyl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(9H-fluoren-2-ylmethyl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(9H-fluoren-2-ylmethyl)-1-methyl-3-(2-phenylethyl)-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): 1.5795573
• LogD (pH = 7.4): 3.194862
• Log P: 4.755466
• 摩尔折射率: 139.126 cm^3
• 极化性: 54.690403 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 4.86
• LOG S: -6.57
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5