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

• ChemBase编号: 373043
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccs1)C)CC2)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C22H27N3O2S/c1-17-9-15-28-19(17)16-24-13-10-22(11-14-24)20(26)25(21(27)23(22)2)12-8-18-6-4-3-5-7-18/h3-7,9,15H,8,10-14,16H2,1-2H3
• InChIKey: JHJMTASYDNWJRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(3-methylthiophen-2-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[(3-methylthiophen-2-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[(3-methyl-2-thienyl)methyl]-3-(2-phenylethyl)-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): 0.14754702
• LogD (pH = 7.4): 1.6659483
• Log P: 3.4159951
• 摩尔折射率: 112.2417 cm^3
• 极化性: 43.07411 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: 3.02
• LOG S: -4.48
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5