ethyl 4-{6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate

• ChemBase编号: 715412
• 分子式: C25H36ClN3O5
• 平均质量: 494.02344
• 单一同位素质量: 493.23434895
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)Cc1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C25H36ClN3O5/c1-4-34-24(31)29-11-7-18(8-12-29)27-23(30)19-15-25(19)9-13-28(14-10-25)16-17-5-6-20(32-2)22(33-3)21(17)26/h5-6,18-19H,4,7-16H2,1-3H3,(H,27,30)
• InChIKey: UYQKCYOMQKMUHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• 别名: ethyl 4-({[6-(2-chloro-3,4-dimethoxybenzyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.814816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09638829
• LogD (pH = 7.4): 1.7158009
• Log P: 2.0463288
• 摩尔折射率: 130.7487 cm^3
• 极化性: 51.06578 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: 2.12
• LOG S: -4.98
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4