N-[4-(methylsulfanyl)phenyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 465235
• 分子式: C25H27N3OS2
• 平均质量: 449.63138
• 单一同位素质量: 449.1595545
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(Cc1sc(nc1)c1ccccc1)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)C1CC21CCN(CC2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C25H27N3OS2/c1-30-20-9-7-19(8-10-20)27-23(29)22-15-25(22)11-13-28(14-12-25)17-21-16-26-24(31-21)18-5-3-2-4-6-18/h2-10,16,22H,11-15,17H2,1H3,(H,27,29)
• InChIKey: CMCPJDYBTMBALF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(methylsulfanyl)phenyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[4-(methylsulfanyl)phenyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[4-(methylthio)phenyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.039377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1887398
• LogD (pH = 7.4): 3.952573
• Log P: 4.989615
• 摩尔折射率: 141.3344 cm^3
• 极化性: 50.70542 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.32
• LOG S: -6.24
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5