N-[2-(2-methoxyphenyl)ethyl]-6-(quinolin-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 482975
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1c3c(ncc1)cccc3)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C27H31N3O2/c1-32-25-9-5-2-6-20(25)10-15-29-26(31)23-18-27(23)12-16-30(17-13-27)19-21-11-14-28-24-8-4-3-7-22(21)24/h2-9,11,14,23H,10,12-13,15-19H2,1H3,(H,29,31)
• InChIKey: GIXVGYMZFKYIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-6-(quinolin-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-6-(quinolin-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-6-(4-quinolinylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.703989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29487336
• LogD (pH = 7.4): 1.8438388
• Log P: 3.5409448
• 摩尔折射率: 126.6751 cm^3
• 极化性: 50.631096 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.64
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6