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

• ChemBase编号: 559058
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)Cc1ccccn1
• InChI: InChI=1S/C19H23N5O2S/c1-2-24-18(26)23(13-15-5-3-4-8-20-15)17(25)19(24)6-10-22(11-7-19)14-16-21-9-12-27-16/h3-5,8-9,12H,2,6-7,10-11,13-14H2,1H3
• InChIKey: IKTHIHPKQPJLJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(pyridin-2-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-(pyridin-2-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(2-pyridinylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0382513
• LogD (pH = 7.4): 0.45162743
• Log P: 0.65359783
• 摩尔折射率: 102.1605 cm^3
• 极化性: 39.578144 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4