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

• ChemBase编号: 402918
• 分子式: C22H29N5O2S
• 平均质量: 427.56296
• 单一同位素质量: 427.20419619
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)Cc1cccnc1)C
• InChI: InChI=1S/C22H29N5O2S/c1-17(2)5-10-27-21(29)26(15-18-4-3-8-23-14-18)20(28)22(27)6-11-25(12-7-22)16-19-24-9-13-30-19/h3-4,8-9,13-14,17H,5-7,10-12,15-16H2,1-2H3
• InChIKey: GLPFWYGVKNCSPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methylbutyl)-3-(3-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): 0.07973923
• LogD (pH = 7.4): 1.6234841
• Log P: 1.8262361
• 摩尔折射率: 116.3563 cm^3
• 极化性: 45.084003 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.14
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6