3-benzyl-1-(2-phenylethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 575856
• 分子式: C27H29N3O2S
• 平均质量: 459.60306
• 单一同位素质量: 459.19804818
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C27H29N3O2S/c31-25-27(13-16-28(17-14-27)19-24-12-18-33-21-24)30(15-11-22-7-3-1-4-8-22)26(32)29(25)20-23-9-5-2-6-10-23/h1-10,12,18,21H,11,13-17,19-20H2
• InChIKey: LZXFYYNUVQTQOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-(2-phenylethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-1-(2-phenylethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-1-(2-phenylethyl)-8-(3-thienylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6169384
• LogD (pH = 7.4): 3.3677015
• Log P: 4.4946074
• 摩尔折射率: 132.029 cm^3
• 极化性: 50.904213 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.46
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7