ethyl 4-[6-(2-cyclopentyl-2-phenylacetyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate

• ChemBase编号: 515514
• 分子式: C29H41N3O4
• 平均质量: 495.65354
• 单一同位素质量: 495.30970681
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(C(=O)C(c1ccccc1)C1CCCC1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C(=O)C(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C29H41N3O4/c1-2-36-28(35)32-16-12-23(13-17-32)30-26(33)24-20-29(24)14-18-31(19-15-29)27(34)25(22-10-6-7-11-22)21-8-4-3-5-9-21/h3-5,8-9,22-25H,2,6-7,10-20H2,1H3,(H,30,33)
• InChIKey: QCPBDBHKDLTXFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.352866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7943711
• LogD (pH = 7.4): 2.794373
• Log P: 2.794373
• 摩尔折射率: 138.5219 cm^3
• 极化性: 54.092846 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.37
• LOG S: -6.96
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5