1-methyl-4-(5-methyl-1,3-thiazole-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 392347
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)ncsc1C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1ncsc1C
• InChI: InChI=1S/C15H22N4O2S/c1-11-13(17-10-22-11)14(21)19-8-7-18(2)15(9-19)4-3-12(20)16-6-5-15/h10H,3-9H2,1-2H3,(H,16,20)
• InChIKey: IPCKKSLTZAARQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(5-methyl-1,3-thiazole-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(5-methyl-1,3-thiazole-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(5-methyl-1,3-thiazol-4-yl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.045137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9831383
• LogD (pH = 7.4): -0.30960768
• Log P: 0.101223014
• 摩尔折射率: 85.5867 cm^3
• 极化性: 32.471066 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.24
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 1