N-({8-[2-(4-chlorophenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 335499
• 分子式: C24H33ClN2O3
• 平均质量: 432.98342
• 单一同位素质量: 432.21797061
• SMILES: N1(C(=O)Cc2ccc(Cl)cc2)CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCC2(O1)CCN(CC2)C(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H33ClN2O3/c25-20-8-6-18(7-9-20)16-22(28)27-14-12-24(13-15-27)11-10-21(30-24)17-26-23(29)19-4-2-1-3-5-19/h6-9,19,21H,1-5,10-17H2,(H,26,29)
• InChIKey: YFOGPRSMVPILBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[2-(4-chlorophenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({8-[2-(4-chlorophenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)cyclohexanecarboxamide
• 别名: N-({8-[2-(4-chlorophenyl)acetyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.7112255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3413324
• LogD (pH = 7.4): 3.3413327
• Log P: 3.3413327
• 摩尔折射率: 117.9581 cm^3
• 极化性: 46.272263 Å^3
• 极化表面积: 58.64 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: 4.87
• LOG S: -6.46
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5