N-[2-(2-methoxyphenyl)ethyl]-6-(quinoxalin-5-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 378757
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1c3nccnc3ccc1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1cccc2c1nccn2
• InChI: InChI=1S/C26H30N4O2/c1-32-23-8-3-2-5-19(23)9-12-29-25(31)21-17-26(21)10-15-30(16-11-26)18-20-6-4-7-22-24(20)28-14-13-27-22/h2-8,13-14,21H,9-12,15-18H2,1H3,(H,29,31)
• InChIKey: OGTSVQUYJAVUSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-6-(quinoxalin-5-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-6-(quinoxalin-5-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-6-(5-quinoxalinylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.699539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36680663
• LogD (pH = 7.4): 1.3146715
• Log P: 2.7091227
• 摩尔折射率: 124.1462 cm^3
• 极化性: 49.72085 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.25
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6