6-(1-phenyl-1H-pyrazole-4-carbonyl)-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane

• ChemBase编号: 380188
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: C1(C2(C1)CCN(C(=O)c1cn(nc1)c1ccccc1)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)c1ccccc1)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H31N5O2/c34-26(22-20-29-33(21-22)24-9-5-2-6-10-24)31-13-11-28(12-14-31)19-25(28)27(35)32-17-15-30(16-18-32)23-7-3-1-4-8-23/h1-10,20-21,25H,11-19H2
• InChIKey: XCFQTCKVLDGTDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-phenyl-1H-pyrazole-4-carbonyl)-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• IUPAC传统名: 1-(4-phenylpiperazine-1-carbonyl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane
• 别名: 1-[(4-phenyl-1-piperazinyl)carbonyl]-6-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.928504
• LogD (pH = 7.4): 2.9321108
• Log P: 2.932157
• 摩尔折射率: 137.0591 cm^3
• 极化性: 52.099506 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -5.95
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4