4-{6-azaspiro[2.5]octane-1-carbonyl}-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase编号: 583687
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(C2(C1)CCNCC2)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)C1CC21CCNCC2
• InChI: InChI=1S/C19H25N3O3/c1-25-15-4-2-14(3-5-15)22-11-10-21(13-17(22)23)18(24)16-12-19(16)6-8-20-9-7-19/h2-5,16,20H,6-13H2,1H3
• InChIKey: HLYRSAFDHHSUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-azaspiro[2.5]octane-1-carbonyl}-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-{6-azaspiro[2.5]octane-1-carbonyl}-1-(4-methoxyphenyl)piperazin-2-one
• 别名: 4-(6-azaspiro[2.5]oct-1-ylcarbonyl)-1-(4-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.308151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1289618
• LogD (pH = 7.4): -2.4430468
• Log P: 0.091137074
• 摩尔折射率: 93.8844 cm^3
• 极化性: 36.69915 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3