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

• ChemBase编号: 637687
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1(nc(sc1C)C)C(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1nc(sc1C)C
• InChI: InChI=1S/C15H21N3O2S/c1-10-13(16-11(2)21-10)14(20)18-6-4-15(5-7-18)8-12(19)17(3)9-15/h4-9H2,1-3H3
• InChIKey: VPVVLZBUYRWVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(dimethyl-1,3-thiazole-4-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(dimethyl-1,3-thiazole-4-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2,5-dimethyl-1,3-thiazol-4-yl)carbonyl]-2-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): 0.524767
• LogD (pH = 7.4): 0.5247814
• Log P: 0.5247816
• 摩尔折射率: 81.8243 cm^3
• 极化性: 30.863665 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.54
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 1