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

• ChemBase编号: 320290
• 分子式: C26H39N3O5
• 平均质量: 473.60496
• 单一同位素质量: 473.28897136
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(Cc1c(c(c(cc1)OC)C)OC)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C26H39N3O5/c1-5-34-25(31)29-12-8-20(9-13-29)27-24(30)21-16-26(21)10-14-28(15-11-26)17-19-6-7-22(32-3)18(2)23(19)33-4/h6-7,20-21H,5,8-17H2,1-4H3,(H,27,30)
• InChIKey: FBAMCYNMLHPJQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.361694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6585649
• LogD (pH = 7.4): 1.1153742
• Log P: 1.9557054
• 摩尔折射率: 130.9851 cm^3
• 极化性: 50.901993 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: 2.42
• LOG S: -4.67
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4