3-ethyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 832566
• 分子式: C27H30N4O2S
• 平均质量: 474.6177
• 单一同位素质量: 474.20894722
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc(nc1)c1ccccc1)CC2)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cnc(s1)c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C27H30N4O2S/c1-2-30-25(32)27(31(26(30)33)16-13-21-9-5-3-6-10-21)14-17-29(18-15-27)20-23-19-28-24(34-23)22-11-7-4-8-12-22/h3-12,19H,2,13-18,20H2,1H3
• InChIKey: NWMXPMSKVPMAFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-1-(2-phenylethyl)-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-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): 1.3539296
• LogD (pH = 7.4): 3.1167226
• Log P: 4.162503
• 摩尔折射率: 145.1533 cm^3
• 极化性: 52.556892 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.58
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6