2-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 503087
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CCC2(C1)CCCNC2=O)C
• InChI: InChI=1S/C15H22N4O2S/c1-18(2)8-12-17-11(9-22-12)13(20)19-7-5-15(10-19)4-3-6-16-14(15)21/h9H,3-8,10H2,1-2H3,(H,16,21)
• InChIKey: UETDCNBKFQUHHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4989605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.720723
• LogD (pH = 7.4): 0.032036643
• Log P: 0.058677543
• 摩尔折射率: 85.3521 cm^3
• 极化性: 32.54816 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.68
• LOG S: -1.43
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3