2-methyl-N-({8-[(6-methylpyridin-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 419207
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(nc(sc1)C)C(=O)NCC1OC2(CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C21H28N4O2S/c1-15-4-3-5-17(23-15)13-25-10-8-21(9-11-25)7-6-18(27-21)12-22-20(26)19-14-28-16(2)24-19/h3-5,14,18H,6-13H2,1-2H3,(H,22,26)
• InChIKey: ZHGDWVLDQSXKCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({8-[(6-methylpyridin-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-({8-[(6-methylpyridin-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-({8-[(6-methyl-2-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.612432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2356058
• LogD (pH = 7.4): 0.5441111
• Log P: 1.3040767
• 摩尔折射率: 109.4306 cm^3
• 极化性: 42.362514 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.22
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5