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

• ChemBase编号: 430151
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1)Cc1ncsc1
• Canonical SMILES: O=C1N(Cc2cscn2)C(=O)C2(N1CCc1ccccc1)CCNCC2
• InChI: InChI=1S/C19H22N4O2S/c24-17-19(7-9-20-10-8-19)23(11-6-15-4-2-1-3-5-15)18(25)22(17)12-16-13-26-14-21-16/h1-5,13-14,20H,6-12H2
• InChIKey: QEFFMGAVLUJOQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3-(1,3-thiazol-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-3-(1,3-thiazol-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-3-(1,3-thiazol-4-ylmethyl)-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: 1
• LogD (pH = 5.5): -1.8725456
• LogD (pH = 7.4): -1.1746838
• Log P: 1.3469092
• 摩尔折射率: 99.7021 cm^3
• 极化性: 38.616302 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.11
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5