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

• ChemBase编号: 395105
• 分子式: C17H19N3O2S2
• 平均质量: 361.48166
• 单一同位素质量: 361.09186886
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C17H19N3O2S2/c1-19-7-3-5-17(16(19)22)6-8-20(11-17)15(21)12-10-24-14(18-12)13-4-2-9-23-13/h2,4,9-10H,3,5-8,11H2,1H3
• InChIKey: RFKOBAPASYICJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-{[2-(2-thienyl)-1,3-thiazol-4-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): 2.0697083
• LogD (pH = 7.4): 2.0697086
• Log P: 2.0697086
• 摩尔折射率: 104.3706 cm^3
• 极化性: 36.282845 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.42
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2