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

• ChemBase编号: 716341
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)C
• InChI: InChI=1S/C14H20N4O2S/c1-3-18-13(20)16(2)12(19)14(18)4-7-17(8-5-14)10-11-15-6-9-21-11/h6,9H,3-5,7-8,10H2,1-2H3
• InChIKey: BVQIAIALXYCBSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-methyl-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-methyl-8-(1,3-thiazol-2-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: 0
• LogD (pH = 5.5): -1.6094397
• LogD (pH = 7.4): -0.1364256
• Log P: 0.065325245
• 摩尔折射率: 80.227 cm^3
• 极化性: 30.912113 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.3
• LOG S: -1.18
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2