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

• ChemBase编号: 374085
• 分子式: C20H27N3O2S2
• 平均质量: 405.57728
• 单一同位素质量: 405.15446912
• SMILES: c1(nc(sc1)C)C(=O)NCC1OC2(CCN(Cc3c(ccs3)C)CC2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C20H27N3O2S2/c1-14-4-10-26-18(14)12-23-8-6-20(7-9-23)5-3-16(25-20)11-21-19(24)17-13-27-15(2)22-17/h4,10,13,16H,3,5-9,11-12H2,1-2H3,(H,21,24)
• InChIKey: VUFCSBINWOBSFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({8-[(3-methylthiophen-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-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-({8-[(3-methyl-2-thienyl)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: 14.612434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6225598
• LogD (pH = 7.4): 0.73672944
• Log P: 2.7352097
• 摩尔折射率: 109.4493 cm^3
• 极化性: 41.92724 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.54
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5