6-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane-6-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 865487
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: C1(C2(C1)CCN(C(=O)C1=NNC(=O)CC1)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H33N5O3/c32-23-9-8-22(27-28-23)25(34)30-13-10-26(11-14-30)19-21(26)24(33)31-17-15-29(16-18-31)12-4-7-20-5-2-1-3-6-20/h1-7,21H,8-19H2,(H,28,32)/b7-4+
• InChIKey: VHBKOUDQBAIJSD-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane-6-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane-6-carbonyl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[1-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-6-azaspiro[2.5]oct-6-yl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.642301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15375064
• LogD (pH = 7.4): 1.1442873
• Log P: 1.1960729
• 摩尔折射率: 130.9782 cm^3
• 极化性: 49.964798 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: 4.72
• LOG S: -3.75
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5