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

• ChemBase编号: 354646
• 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(Cc1cscc1)CC2)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cscc1)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O2S/c1-2-24-20(26)22(10-13-23(14-11-22)16-19-9-15-28-17-19)25(21(24)27)12-8-18-6-4-3-5-7-18/h3-7,9,15,17H,2,8,10-14,16H2,1H3
• InChIKey: VXQVPDYMFRESKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(2-phenylethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-1-(2-phenylethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-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): 0.24927306
• LogD (pH = 7.4): 2.0000362
• Log P: 3.1269424
• 摩尔折射率: 112.165 cm^3
• 极化性: 43.1548 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.42
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5