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

• ChemBase编号: 495024
• 分子式: C30H34N4OS
• 平均质量: 498.68216
• 单一同位素质量: 498.24533273
• SMILES: c12n(c(c(n1)C)CN1CCC3(C(C3)C(=O)NCCC(c3ccccc3)c3ccccc3)CC1)ccs2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1c(C)nc2n1ccs2)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H34N4OS/c1-22-27(34-18-19-36-29(34)32-22)21-33-16-13-30(14-17-33)20-26(30)28(35)31-15-12-25(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,18-19,25-26H,12-17,20-21H2,1H3,(H,31,35)
• InChIKey: IKSVGCHSRAFLGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-6-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,3-diphenylpropyl)-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: 15.705928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.960788
• LogD (pH = 7.4): 3.702235
• Log P: 4.277729
• 摩尔折射率: 157.4586 cm^3
• 极化性: 56.301517 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.25
• LOG S: -7.36
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 8