6-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane

• ChemBase编号: 332757
• 分子式: C29H32ClN3O2
• 平均质量: 490.03628
• 单一同位素质量: 489.21830496
• SMILES: C1(C2(C1)CCN(Cc1oc(cc1)c1cc(Cl)ccc1)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)c1ccc(o1)CN1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H32ClN3O2/c30-23-6-4-5-22(19-23)27-10-9-25(35-27)21-31-13-11-29(12-14-31)20-26(29)28(34)33-17-15-32(16-18-33)24-7-2-1-3-8-24/h1-10,19,26H,11-18,20-21H2
• InChIKey: SBJHVGPCOWCRNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• IUPAC传统名: 6-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• 别名: 6-{[5-(3-chlorophenyl)-2-furyl]methyl}-1-[(4-phenyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.731586
• LogD (pH = 7.4): 3.4557717
• Log P: 4.7212605
• 摩尔折射率: 140.5777 cm^3
• 极化性: 55.23825 Å^3
• 极化表面积: 39.93 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: 3
• 质子供体: 0
• Log P: 4.27
• LOG S: -5.79
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5