8-[(3,5-dimethylphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 355952
• 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(Cc1cc(cc(c1)C)C)CC2)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: Cc1cc(CN2CCC3(CC2)N(CCc2ccccc2)C(=O)N(C3=O)Cc2ccccn2)cc(c1)C
• InChI: InChI=1S/C30H34N4O2/c1-23-18-24(2)20-26(19-23)21-32-16-12-30(13-17-32)28(35)33(22-27-10-6-7-14-31-27)29(36)34(30)15-11-25-8-4-3-5-9-25/h3-10,14,18-20H,11-13,15-17,21-22H2,1-2H3
• InChIKey: MUMMHDONOBWUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-dimethylphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3,5-dimethylphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3,5-dimethylbenzyl)-1-(2-phenylethyl)-3-(2-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): 1.387317
• LogD (pH = 7.4): 2.9980686
• Log P: 4.604808
• 摩尔折射率: 142.3265 cm^3
• 极化性: 54.896076 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: 4.19
• LOG S: -6.27
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7