8-[(2,4-dimethylphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 488833
• 分子式: C30H34N4O2
• 平均质量: 482.61656
• 单一同位素质量: 482.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(cc(cc1)C)C)CC2)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C30H34N4O2/c1-23-10-11-27(24(2)19-23)22-32-17-13-30(14-18-32)28(35)33(21-26-9-6-15-31-20-26)29(36)34(30)16-12-25-7-4-3-5-8-25/h3-11,15,19-20H,12-14,16-18,21-22H2,1-2H3
• InChIKey: LXTQLTKOVOFLFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,4-dimethylphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,4-dimethylphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,4-dimethylbenzyl)-1-(2-phenylethyl)-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): 1.2330823
• LogD (pH = 7.4): 2.8801303
• Log P: 4.523336
• 摩尔折射率: 142.8487 cm^3
• 极化性: 54.895386 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: 4.14
• LOG S: -5.51
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7