7-(cyclohexylmethyl)-2-(4-methyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 582933
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCCCC4)CCC3)CC2)c(ncs1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1scnc1C)CC1CCCCC1
• InChI: InChI=1S/C20H29N3O2S/c1-15-17(26-14-21-15)18(24)23-11-9-20(13-23)8-5-10-22(19(20)25)12-16-6-3-2-4-7-16/h14,16H,2-13H2,1H3
• InChIKey: JEESISLMVYIJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-(4-methyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-(4-methyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2600176
• LogD (pH = 7.4): 2.2600327
• Log P: 2.260033
• 摩尔折射率: 102.8717 cm^3
• 极化性: 39.389244 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.83
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3