1-phenyl-2-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)ethane-1,2-dione

• ChemBase编号: 821781
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: C1(C2(C1)CCN(C(=O)C(=O)c1ccccc1)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)C/C=C/c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H33N3O3/c33-26(24-11-5-2-6-12-24)28(35)31-16-13-29(14-17-31)22-25(29)27(34)32-20-18-30(19-21-32)15-7-10-23-8-3-1-4-9-23/h1-12,25H,13-22H2/b10-7+
• InChIKey: WAZHQCBDIKQUNM-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-2-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)ethane-1,2-dione
• IUPAC传统名: 1-phenyl-2-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)ethane-1,2-dione
• 别名: 2-oxo-1-phenyl-2-[1-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-6-azaspiro[2.5]oct-6-yl]ethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1069438
• LogD (pH = 7.4): 3.0975022
• Log P: 3.1492658
• 摩尔折射率: 138.0716 cm^3
• 极化性: 52.86872 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.73
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6