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

• ChemBase编号: 317237
• 分子式: C25H37N3O5
• 平均质量: 459.57838
• 单一同位素质量: 459.2733213
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(Cc1cc(c(cc1)OC)OC)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H37N3O5/c1-4-33-24(30)28-11-7-19(8-12-28)26-23(29)20-16-25(20)9-13-27(14-10-25)17-18-5-6-21(31-2)22(15-18)32-3/h5-6,15,19-20H,4,7-14,16-17H2,1-3H3,(H,26,29)
• InChIKey: IZQCJHMZDISFOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.483379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.186806
• LogD (pH = 7.4): 0.58730316
• Log P: 1.442284
• 摩尔折射率: 125.9439 cm^3
• 极化性: 49.139816 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.29
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4