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

• ChemBase编号: 358181
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(nc(sc1)C)C(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1csc(n1)C)C
• InChI: InChI=1S/C18H25N3O2S/c1-13(2)4-7-21-12-18(10-16(21)22)5-8-20(9-6-18)17(23)15-11-24-14(3)19-15/h4,11H,5-10,12H2,1-3H3
• InChIKey: SWGMIIQEXXTSBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2401634
• LogD (pH = 7.4): 1.2401668
• Log P: 1.2401669
• 摩尔折射率: 95.8862 cm^3
• 极化性: 36.190536 Å^3

Provided by Chembridge

• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.76