2-methyl-4-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane-6-carbonyl]quinoline

• ChemBase编号: 400296
• 分子式: C29H32N4O2
• 平均质量: 468.58998
• 单一同位素质量: 468.25252628
• SMILES: C1(C2(C1)CCN(C(=O)c1c3c(nc(c1)C)cccc3)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: Cc1nc2ccccc2c(c1)C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H32N4O2/c1-21-19-24(23-9-5-6-10-26(23)30-21)27(34)32-13-11-29(12-14-32)20-25(29)28(35)33-17-15-31(16-18-33)22-7-3-2-4-8-22/h2-10,19,25H,11-18,20H2,1H3
• InChIKey: MNTNWHKZCBWZKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1278
• LogD (pH = 7.4): 3.1352677
• Log P: 3.1353633
• 摩尔折射率: 137.2102 cm^3
• 极化性: 53.411903 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -5.78
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3