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

• ChemBase编号: 707884
• 分子式: C31H34N4O2
• 平均质量: 494.62726
• 单一同位素质量: 494.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(c3c(C2)cccc3)cc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)CCCc1cccnc1
• InChI: InChI=1S/C31H34N4O2/c1-2-35-30(37)34(16-6-8-23-7-5-15-32-21-23)29(36)31(35)13-17-33(18-14-31)22-24-11-12-28-26(19-24)20-25-9-3-4-10-27(25)28/h3-5,7,9-12,15,19,21H,2,6,8,13-14,16-18,20,22H2,1H3
• InChIKey: VHTRTNIRNTVVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(9H-fluoren-2-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(9H-fluoren-2-ylmethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(9H-fluoren-2-ylmethyl)-3-[3-(3-pyridinyl)propyl]-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): 1.0930629
• LogD (pH = 7.4): 2.8169115
• Log P: 4.33917
• 摩尔折射率: 146.3187 cm^3
• 极化性: 57.455986 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.27
• LOG S: -6.42
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6