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

• ChemBase编号: 582959
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: C1(C2(C1)CCN(Cc1c(c3occc3)cccc1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C26H33N3O4/c1-2-32-25(31)29-15-13-28(14-16-29)24(30)22-18-26(22)9-11-27(12-10-26)19-20-6-3-4-7-21(20)23-8-5-17-33-23/h3-8,17,22H,2,9-16,18-19H2,1H3
• InChIKey: MTGHEGNGVRGOAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6-{[2-(furan-2-yl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(6-{[2-(furan-2-yl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-({6-[2-(2-furyl)benzyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6418586
• LogD (pH = 7.4): 0.99286586
• Log P: 2.509088
• 摩尔折射率: 126.0403 cm^3
• 极化性: 50.053932 Å^3
• 极化表面积: 66.23 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: 3.58
• LOG S: -3.9
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 4