ethyl 4-{6-[2-(naphthalen-2-yl)acetyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate

• ChemBase编号: 329878
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(C(=O)Cc1cc3c(cc1)cccc3)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C(=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H35N3O4/c1-2-35-27(34)31-13-9-23(10-14-31)29-26(33)24-19-28(24)11-15-30(16-12-28)25(32)18-20-7-8-21-5-3-4-6-22(21)17-20/h3-8,17,23-24H,2,9-16,18-19H2,1H3,(H,29,33)
• InChIKey: GVWYYARZDAOWPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[2-(naphthalen-2-yl)acetyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[2-(naphthalen-2-yl)acetyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• 别名: ethyl 4-({[6-(2-naphthylacetyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.440894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0838633
• LogD (pH = 7.4): 2.0838642
• Log P: 2.0838645
• 摩尔折射率: 133.8482 cm^3
• 极化性: 53.1046 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.67
• LOG S: -6.75
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4