N-{[8-(cyclohexylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 412794
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: C(=O)(NCC1OC2(CCN(CC3CCCCC3)CC2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCC1CCC2(O1)CCN(CC2)CC1CCCCC1
• InChI: InChI=1S/C23H34N2O2/c26-22(20-9-5-2-6-10-20)24-17-21-11-12-23(27-21)13-15-25(16-14-23)18-19-7-3-1-4-8-19/h2,5-6,9-10,19,21H,1,3-4,7-8,11-18H2,(H,24,26)
• InChIKey: QYDBQSKGYYLQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(cyclohexylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: N-{[8-(cyclohexylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: N-{[8-(cyclohexylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.973202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19234541
• LogD (pH = 7.4): 1.5943421
• Log P: 3.5310092
• 摩尔折射率: 109.3735 cm^3
• 极化性: 42.661728 Å^3
• 极化表面积: 41.57 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: 4.0
• LOG S: -5.79
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5