ethyl 4-{6-[(3-phenoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate

• ChemBase编号: 319463
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(Cc1cc(Oc3ccccc3)ccc1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C29H37N3O4/c1-2-35-28(34)32-15-11-23(12-16-32)30-27(33)26-20-29(26)13-17-31(18-14-29)21-22-7-6-10-25(19-22)36-24-8-4-3-5-9-24/h3-10,19,23,26H,2,11-18,20-21H2,1H3,(H,30,33)
• InChIKey: YGDRBGALDXCFKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[(3-phenoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[(3-phenoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• 别名: ethyl 4-({[6-(3-phenoxybenzyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.518106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43318045
• LogD (pH = 7.4): 2.1935873
• Log P: 3.2579138
• 摩尔折射率: 139.2583 cm^3
• 极化性: 54.408504 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 4.01
• LOG S: -6.07
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6