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

• ChemBase编号: 717570
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCC2(C1)CCCN(C2=O)C)C
• InChI: InChI=1S/C15H21N3O3S/c1-10-11(22-14(16-10)21-3)12(19)18-8-6-15(9-18)5-4-7-17(2)13(15)20/h4-9H2,1-3H3
• InChIKey: DBNNNBCAYQSEGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6723281
• LogD (pH = 7.4): 0.6723284
• Log P: 0.6723284
• 摩尔折射率: 83.0632 cm^3
• 极化性: 31.678188 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.05
• LOG S: -2.83
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2