8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 577534
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nc(sc1)C)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)Cc1csc(n1)C)C
• InChI: InChI=1S/C18H27N3OS/c1-14(2)4-7-21-13-18(10-17(21)22)5-8-20(9-6-18)11-16-12-23-15(3)19-16/h4,12H,5-11,13H2,1-3H3
• InChIKey: CUSCPZHLOIBVIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methyl-2-buten-1-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26384357
• LogD (pH = 7.4): 1.3042452
• Log P: 1.5791928
• 摩尔折射率: 95.4069 cm^3
• 极化性: 36.677258 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.77
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4