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

• ChemBase编号: 454608
• 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(Cc1cc3c(nccc3)cc1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C27H31N3O2/c1-32-25-7-3-2-5-21(25)10-14-29-26(31)23-18-27(23)11-15-30(16-12-27)19-20-8-9-24-22(17-20)6-4-13-28-24/h2-9,13,17,23H,10-12,14-16,18-19H2,1H3,(H,29,31)
• InChIKey: PPASBEVCAMPGQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.728819
• 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: 50.630325 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: -4.78
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6