N-[2-(3-methoxyphenyl)ethyl]-6-(quinolin-6-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 450420
• 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)NCCc1cc(OC)ccc1)CCN(Cc1cc3c(nccc3)cc1)CC2
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CC21CCN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C27H31N3O2/c1-32-23-6-2-4-20(17-23)9-13-29-26(31)24-18-27(24)10-14-30(15-11-27)19-21-7-8-25-22(16-21)5-3-12-28-25/h2-8,12,16-17,24H,9-11,13-15,18-19H2,1H3,(H,29,31)
• InChIKey: IUIDGFXDJCQHEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-6-(quinolin-6-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-6-(quinolin-6-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(3-methoxyphenyl)ethyl]-6-(6-quinolinylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.727944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40666103
• LogD (pH = 7.4): 2.073407
• Log P: 3.5409448
• 摩尔折射率: 126.6751 cm^3
• 极化性: 50.630188 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: -4.62
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6