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

• ChemBase编号: 757848
• 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(Cc1nc(cs1)c1ccccc1)CC2)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1scc(n1)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)19-24-28-23(20-34-24)22-11-7-4-8-12-22/h3-12,20H,2,13-19H2,1H3
• InChIKey: XKVQZHNFMWJEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-1-(2-phenylethyl)-8-[(4-phenyl-1,3-thiazol-2-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): 1.9509572
• LogD (pH = 7.4): 3.64999
• Log P: 4.111535
• 摩尔折射率: 134.3588 cm^3
• 极化性: 53.233486 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: -5.61
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6