methyl 4-[(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)methyl]benzoate

• ChemBase编号: 462342
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: C1(C2(C1)CCN(Cc1ccc(C(=O)OC)cc1)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC2(CC1)CC2C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C30H37N3O3/c1-36-29(35)26-11-9-25(10-12-26)23-32-16-13-30(14-17-32)22-27(30)28(34)33-20-18-31(19-21-33)15-5-8-24-6-3-2-4-7-24/h2-12,27H,13-23H2,1H3/b8-5+
• InChIKey: HEVBAGMKYPTJQY-VMPITWQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.057850905
• LogD (pH = 7.4): 2.8069534
• Log P: 3.9364884
• 摩尔折射率: 144.8263 cm^3
• 极化性: 55.72193 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -3.59
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7