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

• ChemBase编号: 350469
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sccc1)CC2)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C21H25N3O2S/c1-22-20(26)24(12-9-17-6-3-2-4-7-17)19(25)21(22)10-13-23(14-11-21)16-18-8-5-15-27-18/h2-8,15H,9-14,16H2,1H3
• InChIKey: OROGXXCDZSREEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-phenylethyl)-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(2-phenylethyl)-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-(2-phenylethyl)-8-(2-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): -0.16726531
• LogD (pH = 7.4): 1.5173705
• Log P: 2.9025738
• 摩尔折射率: 107.2005 cm^3
• 极化性: 41.31753 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.07
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5