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

• ChemBase编号: 462607
• 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(CC2)Cc1cc(c(cc1)C)C)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: Cc1ccc(cc1C)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C30H34N4O2/c1-23-11-12-26(20-24(23)2)21-32-18-14-30(15-19-32)28(35)33(22-27-10-6-7-16-31-27)29(36)34(30)17-13-25-8-4-3-5-9-25/h3-12,16,20H,13-15,17-19,21-22H2,1-2H3
• InChIKey: WDTPRRCFTKLOCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,4-dimethylphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3,4-dimethylphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3,4-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): 1.4455968
• LogD (pH = 7.4): 3.103528
• Log P: 4.604808
• 摩尔折射率: 142.3265 cm^3
• 极化性: 54.89595 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: -5.98
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7