ethyl 4-{6-[4-(1H-imidazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 390045
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: C1(C2(C1)CCN(C(=O)c1ccc(n3cncc3)cc1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C25H31N5O4/c1-2-34-24(33)29-15-13-28(14-16-29)23(32)21-17-25(21)7-10-27(11-8-25)22(31)19-3-5-20(6-4-19)30-12-9-26-18-30/h3-6,9,12,18,21H,2,7-8,10-11,13-17H2,1H3
• InChIKey: IQIVYPJCCGKVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[4-(1H-imidazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[4-(imidazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-({6-[4-(1H-imidazol-1-yl)benzoyl]-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): 0.44603682
• LogD (pH = 7.4): 0.8888274
• Log P: 0.9213762
• 摩尔折射率: 136.7907 cm^3
• 极化性: 48.821568 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.04
• LOG S: -4.99
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 3