2-methyl-N-{[8-(quinolin-7-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 315627
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: c1(nc(sc1)C)C(=O)NCC1OC2(CCN(Cc3cc4ncccc4cc3)CC2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C24H28N4O2S/c1-17-27-22(16-31-17)23(29)26-14-20-6-7-24(30-20)8-11-28(12-9-24)15-18-4-5-19-3-2-10-25-21(19)13-18/h2-5,10,13,16,20H,6-9,11-12,14-15H2,1H3,(H,26,29)
• InChIKey: WLZFWGSYMWVXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[8-(quinolin-7-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-{[8-(quinolin-7-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-{[8-(7-quinolinylmethyl)-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): -0.40879747
• LogD (pH = 7.4): 1.3457375
• Log P: 2.4665616
• 摩尔折射率: 121.4395 cm^3
• 极化性: 48.087204 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: 3.14
• LOG S: -5.94
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5