ethyl 4-{6-[(4-methoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 579893
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: C1(C2(C1)CCN(Cc1ccc(cc1)OC)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H33N3O4/c1-3-30-22(28)26-14-12-25(13-15-26)21(27)20-16-23(20)8-10-24(11-9-23)17-18-4-6-19(29-2)7-5-18/h4-7,20H,3,8-17H2,1-2H3
• InChIKey: ZMTZEJOCEUPSFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[(4-methoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[(4-methoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[6-(4-methoxybenzyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2638055
• LogD (pH = 7.4): 0.48010206
• Log P: 1.6439449
• 摩尔折射率: 114.9764 cm^3
• 极化性: 44.76959 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.63
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3