ethyl 4-(6-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 685878
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: C1(C2(C1)CCN(Cc1ccc(Oc3ncccn3)cc1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C26H33N5O4/c1-2-34-25(33)31-16-14-30(15-17-31)23(32)22-18-26(22)8-12-29(13-9-26)19-20-4-6-21(7-5-20)35-24-27-10-3-11-28-24/h3-7,10-11,22H,2,8-9,12-19H2,1H3
• InChIKey: HRYKNAITQSYGKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(6-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-({6-[4-(2-pyrimidinyloxy)benzyl]-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): -0.77806437
• LogD (pH = 7.4): 0.98066044
• Log P: 2.057179
• 摩尔折射率: 131.3643 cm^3
• 极化性: 50.806053 Å^3
• 极化表面积: 88.1 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: 7
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.16
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5