ethyl 4-(6-{[5-(methoxymethyl)furan-2-yl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 778956
• 分子式: C22H33N3O5
• 平均质量: 419.51452
• 单一同位素质量: 419.24202117
• SMILES: C1(C2(C1)CCN(Cc1oc(cc1)COC)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC2(CC1)CC2C(=O)N1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C22H33N3O5/c1-3-29-21(27)25-12-10-24(11-13-25)20(26)19-14-22(19)6-8-23(9-7-22)15-17-4-5-18(30-17)16-28-2/h4-5,19H,3,6-16H2,1-2H3
• InChIKey: OASKRNDGNKXONX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6-{[5-(methoxymethyl)furan-2-yl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(6-{[5-(methoxymethyl)furan-2-yl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(6-{[5-(methoxymethyl)-2-furyl]methyl}-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): -1.9096979
• LogD (pH = 7.4): -0.13730617
• Log P: 0.6576406
• 摩尔折射率: 112.3487 cm^3
• 极化性: 43.530006 Å^3
• 极化表面积: 75.46 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: 6
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.11
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 4