3-phenyl-1-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)prop-2-yn-1-one

• ChemBase编号: 564770
• 分子式: C30H33N3O2
• 平均质量: 467.60192
• 单一同位素质量: 467.25727731
• SMILES: C1(C2(C1)CCN(C(=O)C#Cc1ccccc1)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)N1CCN(CC1)C/C=C/c1ccccc1)C#Cc1ccccc1
• InChI: InChI=1S/C30H33N3O2/c34-28(14-13-26-10-5-2-6-11-26)32-18-15-30(16-19-32)24-27(30)29(35)33-22-20-31(21-23-33)17-7-12-25-8-3-1-4-9-25/h1-12,27H,15-24H2/b12-7+
• InChIKey: KFJKNCOTQGEGPO-KPKJPENVSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)prop-2-yn-1-one
• IUPAC传统名: 3-phenyl-1-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)prop-2-yn-1-one
• 别名: 1-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-6-(3-phenyl-2-propynoyl)-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): 2.76866
• LogD (pH = 7.4): 3.7592185
• Log P: 3.8109822
• 摩尔折射率: 138.2642 cm^3
• 极化性: 53.569817 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -5.64
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6