N-({6-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 671490
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(c2ncc(CNC(=O)C)cc2)CC1
• Canonical SMILES: CC(=O)NCc1ccc(nc1)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C21H30N4O2/c1-16(26)22-12-18-6-7-19(23-13-18)25-11-9-21(15-25)8-3-10-24(20(21)27)14-17-4-2-5-17/h6-7,13,17H,2-5,8-12,14-15H2,1H3,(H,22,26)
• InChIKey: YQZJDPPWZRPULG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({6-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridin-3-yl}methyl)acetamide
• 别名: N-({6-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.216732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93265325
• LogD (pH = 7.4): 1.5590514
• Log P: 1.5797448
• 摩尔折射率: 105.7163 cm^3
• 极化性: 40.266907 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.61
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5