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

• ChemBase编号: 394729
• 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(c(cc1C)C)C)CC2)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C30H34N4O2/c1-22-17-24(3)26(18-23(22)2)20-32-15-12-30(13-16-32)28(35)33(21-27-11-7-8-14-31-27)29(36)34(30)19-25-9-5-4-6-10-25/h4-11,14,17-18H,12-13,15-16,19-21H2,1-3H3
• InChIKey: QWBXFWLYCSEMMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(pyridin-2-ylmethyl)-8-[(2,4,5-trimethylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-(pyridin-2-ylmethyl)-8-[(2,4,5-trimethylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-(2-pyridinylmethyl)-8-(2,4,5-trimethylbenzyl)-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): 1.5410713
• LogD (pH = 7.4): 3.0723755
• Log P: 4.829568
• 摩尔折射率: 142.6127 cm^3
• 极化性: 54.815224 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.74
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6