3-phenyl-1-{1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}propane-1,2-dione

• ChemBase编号: 455396
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: C1(C2(C1)CCN(C(=O)C(=O)Cc1ccccc1)CC2)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C27H32N4O3/c32-24(17-21-5-2-1-3-6-21)26(34)30-11-8-27(9-12-30)18-23(27)25(33)31-15-13-29(14-16-31)20-22-7-4-10-28-19-22/h1-7,10,19,23H,8-9,11-18,20H2
• InChIKey: IMACNCPBXRBNAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}propane-1,2-dione
• IUPAC传统名: 3-phenyl-1-{1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}propane-1,2-dione
• 别名: 1-oxo-3-phenyl-1-(1-{[4-(3-pyridinylmethyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]oct-6-yl)acetone

理论计算性质

JChem

• Acid pKa: 14.710576
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8186068
• LogD (pH = 7.4): 1.6937474
• Log P: 1.7314041
• 摩尔折射率: 130.052 cm^3
• 极化性: 50.315746 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.35
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6