2-cyclopentyl-2-phenyl-1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]ethan-1-one

• ChemBase编号: 691329
• 分子式: C31H39N3O2
• 平均质量: 485.66026
• 单一同位素质量: 485.3042275
• SMILES: C1(C2(C1)CCN(C(=O)C(c1ccccc1)C1CCCC1)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C31H39N3O2/c35-29(34-21-19-32(20-22-34)26-13-5-2-6-14-26)27-23-31(27)15-17-33(18-16-31)30(36)28(25-11-7-8-12-25)24-9-3-1-4-10-24/h1-6,9-10,13-14,25,27-28H,7-8,11-12,15-23H2
• InChIKey: JJJYBZMHFDNJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-2-phenyl-1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-2-phenyl-1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]ethanone
• 别名: 6-[cyclopentyl(phenyl)acetyl]-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): 4.522841
• LogD (pH = 7.4): 4.526443
• Log P: 4.5264893
• 摩尔折射率: 143.8727 cm^3
• 极化性: 55.56232 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -5.91
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5