6-{[4-(2-methylphenyl)phenyl]methyl}-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane

• ChemBase编号: 449832
• 分子式: C32H37N3O
• 平均质量: 479.65568
• 单一同位素质量: 479.29366282
• SMILES: C1(C2(C1)CCN(Cc1ccc(c3c(C)cccc3)cc1)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: Cc1ccccc1c1ccc(cc1)CN1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C32H37N3O/c1-25-7-5-6-10-29(25)27-13-11-26(12-14-27)24-33-17-15-32(16-18-33)23-30(32)31(36)35-21-19-34(20-22-35)28-8-3-2-4-9-28/h2-14,30H,15-24H2,1H3
• InChIKey: QTICDIDEGYBTCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(2-methylphenyl)phenyl]methyl}-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• IUPAC传统名: 6-{[4-(2-methylphenyl)phenyl]methyl}-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• 别名: 6-[(2'-methyl-4-biphenylyl)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): 2.4431307
• LogD (pH = 7.4): 4.037625
• Log P: 5.6503897
• 摩尔折射率: 148.5457 cm^3
• 极化性: 58.36768 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.37
• LOG S: -6.05
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5