6-[(4-methoxy-2,3-dimethylphenyl)methyl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane

• ChemBase编号: 331604
• 分子式: C31H41N3O2
• 平均质量: 487.67614
• 单一同位素质量: 487.31987757
• SMILES: C1(C2(C1)CCN(Cc1c(c(c(cc1)OC)C)C)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC2(CC1)CC2C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C31H41N3O2/c1-24-25(2)29(36-3)12-11-27(24)23-33-16-13-31(14-17-33)22-28(31)30(35)34-20-18-32(19-21-34)15-7-10-26-8-5-4-6-9-26/h4-12,28H,13-23H2,1-3H3/b10-7+
• InChIKey: VUUYKTXSBKJMBN-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-methoxy-2,3-dimethylphenyl)methyl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
• IUPAC传统名: 6-[(4-methoxy-2,3-dimethylphenyl)methyl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
• 别名: 6-(4-methoxy-2,3-dimethylbenzyl)-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): 0.6217819
• LogD (pH = 7.4): 3.2562344
• Log P: 4.802183
• 摩尔折射率: 149.3466 cm^3
• 极化性: 57.375065 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 4.97
• LOG S: -3.87
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6