6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 704713
• 分子式: C25H27N3O2S
• 平均质量: 433.56578
• 单一同位素质量: 433.18239812
• SMILES: C12(C(C1)C(=O)Nc1cc3nc(sc3cc1)C)CCN(Cc1cc3c(OCC3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc2c(c1)CCO2)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C25H27N3O2S/c1-16-26-21-13-19(3-5-23(21)31-16)27-24(29)20-14-25(20)7-9-28(10-8-25)15-17-2-4-22-18(12-17)6-11-30-22/h2-5,12-13,20H,6-11,14-15H2,1H3,(H,27,29)
• InChIKey: HLEBTZXJYXCAIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.501917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7777431
• LogD (pH = 7.4): 2.5218015
• Log P: 3.6909034
• 摩尔折射率: 123.7656 cm^3
• 极化性: 48.36245 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.55
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4