N-({8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 637039
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: c1(ncc(s1)CN1CCC2(OC(CNC(=O)c3cnccc3)CC2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCC2(O1)CCN(CC2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C25H28N4O2S/c30-23(20-7-4-12-26-15-20)27-16-21-8-9-25(31-21)10-13-29(14-11-25)18-22-17-28-24(32-22)19-5-2-1-3-6-19/h1-7,12,15,17,21H,8-11,13-14,16,18H2,(H,27,30)
• InChIKey: LGNIBUGGDQGYGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-3-carboxamide
• 别名: N-({8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.811795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22705318
• LogD (pH = 7.4): 1.5068125
• Log P: 2.7395291
• 摩尔折射率: 136.1783 cm^3
• 极化性: 49.083336 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.07
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6