6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane

• ChemBase编号: 340204
• 分子式: C28H39N5O
• 平均质量: 461.64216
• 单一同位素质量: 461.31546089
• SMILES: C1(C2(C1)CCN(Cc1c(nn(c1)CC)C)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC2(CC1)CC2C(=O)N1CCN(CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C28H39N5O/c1-3-33-22-25(23(2)29-33)21-31-14-11-28(12-15-31)20-26(28)27(34)32-18-16-30(17-19-32)13-7-10-24-8-5-4-6-9-24/h4-10,22,26H,3,11-21H2,1-2H3/b10-7+
• InChIKey: WOUOZGMYWTUHRY-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
• IUPAC传统名: 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
• 别名: 6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8898085
• LogD (pH = 7.4): 1.8737357
• Log P: 2.8490496
• 摩尔折射率: 151.0445 cm^3
• 极化性: 53.479424 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.47
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6