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

• ChemBase编号: 471160
• 分子式: C18H32N2O2
• 平均质量: 308.45888
• 单一同位素质量: 308.24637827
• SMILES: N1(CC2CCCCC2)CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)CC1CCCCC1
• InChI: InChI=1S/C18H32N2O2/c1-15(21)19-13-17-7-8-18(22-17)9-11-20(12-10-18)14-16-5-3-2-4-6-16/h16-17H,2-14H2,1H3,(H,19,21)
• InChIKey: OJFFSXYVDBISIS-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}acetamide
• IUPAC传统名: N-{[8-(cyclohexylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: N-{[8-(cyclohexylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.778381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6618289
• LogD (pH = 7.4): -0.25983235
• Log P: 1.6768348
• 摩尔折射率: 88.703 cm^3
• 极化性: 35.121487 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.26
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4