ethyl 4-{6-[3-(5-methylfuran-2-yl)butyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate

• ChemBase编号: 388035
• 分子式: C25H39N3O4
• 平均质量: 445.59486
• 单一同位素质量: 445.29405674
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C25H39N3O4/c1-4-31-24(30)28-13-8-20(9-14-28)26-23(29)21-17-25(21)10-15-27(16-11-25)12-7-18(2)22-6-5-19(3)32-22/h5-6,18,20-21H,4,7-17H2,1-3H3,(H,26,29)
• InChIKey: KMAWVUVNRLVUOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[3-(5-methylfuran-2-yl)butyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[3-(5-methylfuran-2-yl)butyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• 别名: ethyl 4-[({6-[3-(5-methyl-2-furyl)butyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.55684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2739022
• LogD (pH = 7.4): 0.28647876
• Log P: 1.9597298
• 摩尔折射率: 124.5397 cm^3
• 极化性: 48.178547 Å^3
• 极化表面积: 75.02 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: 2.51
• LOG S: -5.88
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6