N-(furan-2-ylmethyl)-6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 718740
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c12n(c(c(n1)C)CN1CCC3(C(C3)C(=O)NCc3occc3)CC1)ccs2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1c(C)nc2n1ccs2)NCc1ccco1
• InChI: InChI=1S/C20H24N4O2S/c1-14-17(24-8-10-27-19(24)22-14)13-23-6-4-20(5-7-23)11-16(20)18(25)21-12-15-3-2-9-26-15/h2-3,8-10,16H,4-7,11-13H2,1H3,(H,21,25)
• InChIKey: FWZBWJCNSBSXCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(2-furylmethyl)-6-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.491928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1330837
• LogD (pH = 7.4): 0.60842735
• Log P: 1.183923
• 摩尔折射率: 115.8499 cm^3
• 极化性: 39.910023 Å^3
• 极化表面积: 62.78 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: 1.54
• LOG S: -3.37
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 5