9-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 656620
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC=C)CC2)c(nc(s1)NC)C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)c2sc(nc2C)NC)CCC1=O
• InChI: InChI=1S/C18H26N4O2S/c1-4-9-22-12-18(6-5-14(22)23)7-10-21(11-8-18)16(24)15-13(2)20-17(19-3)25-15/h4H,1,5-12H2,2-3H3,(H,19,20)
• InChIKey: CKBDFIZGXBLYHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.841729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9664719
• LogD (pH = 7.4): 0.9666595
• Log P: 0.96666193
• 摩尔折射率: 100.5057 cm^3
• 极化性: 37.33995 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.39
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4