8-{[2-(furan-2-yl)phenyl]methyl}-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 682752
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c3occc3)cccc1)CC2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1c1ccco1)Cc1cccnc1)C
• InChI: InChI=1S/C29H34N4O3/c1-22(2)11-15-33-28(35)32(20-23-7-5-14-30-19-23)27(34)29(33)12-16-31(17-13-29)21-24-8-3-4-9-25(24)26-10-6-18-36-26/h3-10,14,18-19,22H,11-13,15-17,20-21H2,1-2H3
• InChIKey: XUWJLHFZLRFCSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(furan-2-yl)phenyl]methyl}-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[2-(furan-2-yl)phenyl]methyl}-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[2-(2-furyl)benzyl]-1-(3-methylbutyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5817664
• LogD (pH = 7.4): 2.2891865
• Log P: 3.8017488
• 摩尔折射率: 139.348 cm^3
• 极化性: 55.108444 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.95
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7