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

• ChemBase编号: 563132
• 分子式: C21H27N5O3S
• 平均质量: 429.53578
• 单一同位素质量: 429.18346075
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)Cc1ccccn1
• InChI: InChI=1S/C21H27N5O3S/c1-29-13-4-10-26-20(28)25(15-17-5-2-3-8-22-17)19(27)21(26)6-11-24(12-7-21)16-18-23-9-14-30-18/h2-3,5,8-9,14H,4,6-7,10-13,15-16H2,1H3
• InChIKey: DPSGXVWWNUMMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-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-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3820748
• LogD (pH = 7.4): 0.10780376
• Log P: 0.3097741
• 摩尔折射率: 113.3208 cm^3
• 极化性: 43.96771 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.17
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7