2-{4-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 446137
• 分子式: C24H42N4O2
• 平均质量: 418.61588
• 单一同位素质量: 418.3307766
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCC2(C1)CCCN(C2)CCC1CCCCC1
• InChI: InChI=1S/C24H42N4O2/c25-22(29)17-26-14-8-21(9-15-26)23(30)28-16-11-24(19-28)10-4-12-27(18-24)13-7-20-5-2-1-3-6-20/h20-21H,1-19H2,(H2,25,29)
• InChIKey: DOQILDYKGSXKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.977279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.562118
• LogD (pH = 7.4): -0.97242945
• Log P: 1.6034108
• 摩尔折射率: 121.097 cm^3
• 极化性: 47.486618 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -1.61
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 6