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

• ChemBase编号: 475704
• 分子式: C26H36N4O5
• 平均质量: 484.58784
• 单一同位素质量: 484.26857027
• SMILES: C1(C2(C1)CCN(C(=O)c1ccc(N3CCOCC3)cc1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C26H36N4O5/c1-2-35-25(33)30-13-11-29(12-14-30)24(32)22-19-26(22)7-9-28(10-8-26)23(31)20-3-5-21(6-4-20)27-15-17-34-18-16-27/h3-6,22H,2,7-19H2,1H3
• InChIKey: KBMSYHQAVFBPIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0477525
• LogD (pH = 7.4): 1.0477551
• Log P: 1.0477551
• 摩尔折射率: 132.3454 cm^3
• 极化性: 50.233315 Å^3
• 极化表面积: 82.63 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: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -4.3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 3