1-(4-benzylpiperazine-1-carbonyl)-6-(naphthalen-1-ylmethyl)-6-azaspiro[2.5]octane

• ChemBase编号: 404754
• 分子式: C30H35N3O
• 平均质量: 453.6184
• 单一同位素质量: 453.27801276
• SMILES: C1(C2(C1)CCN(Cc1c3c(ccc1)cccc3)CC2)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccc2c1cccc2)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C30H35N3O/c34-29(33-19-17-32(18-20-33)22-24-7-2-1-3-8-24)28-21-30(28)13-15-31(16-14-30)23-26-11-6-10-25-9-4-5-12-27(25)26/h1-12,28H,13-23H2
• InChIKey: FKAZEAYJCVQSSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazine-1-carbonyl)-6-(naphthalen-1-ylmethyl)-6-azaspiro[2.5]octane
• IUPAC传统名: 1-(4-benzylpiperazine-1-carbonyl)-6-(naphthalen-1-ylmethyl)-6-azaspiro[2.5]octane
• 别名: 1-[(4-benzyl-1-piperazinyl)carbonyl]-6-(1-naphthylmethyl)-6-azaspiro[2.5]octane

理论计算性质

JChem

• Log P: 4.3125725
• 摩尔折射率: 138.9326 cm^3
• 极化性: 55.390385 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.57193005
• LogD (pH = 7.4): 2.1473856

Provided by Chembridge

• Log P: 4.8
• LOG S: -3.28
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0