2-benzyl-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 820772
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)Cc3ccccc3)CC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C21H26N4O2S/c1-15-18(28-20(22-2)23-15)19(27)24-10-8-21(9-11-24)12-17(26)25(14-21)13-16-6-4-3-5-7-16/h3-7H,8-14H2,1-2H3,(H,22,23)
• InChIKey: SDQXDVZTIGMYSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-2,8-diazaspiro[4.5]decan-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): 1.5151266
• LogD (pH = 7.4): 1.5153141
• Log P: 1.5153165
• 摩尔折射率: 111.3546 cm^3
• 极化性: 41.627743 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: 0.87
• LOG S: -2.85
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4