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

• ChemBase编号: 729877
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)Cc1nccs1
• InChI: InChI=1S/C18H21N5O2S/c1-21-17(25)23(12-14-3-2-6-19-11-14)16(24)18(21)4-8-22(9-5-18)13-15-20-7-10-26-15/h2-3,6-7,10-11H,4-5,8-9,12-13H2,1H3
• InChIKey: UWKYEXYWOFDOBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-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-methyl-3-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-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): -1.5612886
• LogD (pH = 7.4): 7.079517E-4
• Log P: 0.21531798
• 摩尔折射率: 97.9341 cm^3
• 极化性: 37.74361 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.56
• LOG S: -1.71
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4