N-(cyclohexylmethyl)-2-{2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}acetamide

• ChemBase编号: 570602
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C1(=O)NC2(CC1c1ccccc1)CCN(CC(=O)NCC1CCCCC1)CC2
• Canonical SMILES: O=C(CN1CCC2(CC1)CC(C(=O)N2)c1ccccc1)NCC1CCCCC1
• InChI: InChI=1S/C23H33N3O2/c27-21(24-16-18-7-3-1-4-8-18)17-26-13-11-23(12-14-26)15-20(22(28)25-23)19-9-5-2-6-10-19/h2,5-6,9-10,18,20H,1,3-4,7-8,11-17H2,(H,24,27)(H,25,28)
• InChIKey: DUDZVMGVCIDGEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-2-{2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}acetamide
• IUPAC传统名: N-(cyclohexylmethyl)-2-{2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}acetamide
• 别名: N-(cyclohexylmethyl)-2-(2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.144475
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.29687536
• LogD (pH = 7.4): 1.8201187
• Log P: 2.0567558
• 摩尔折射率: 110.8166 cm^3
• 极化性: 43.39037 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.8
• LOG S: -4.39
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5