ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-1-amido]piperidine-1-carboxylate

• ChemBase编号: 642662
• 分子式: C25H35N3O5
• 平均质量: 457.5625
• 单一同位素质量: 457.25767124
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(Cc1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H35N3O5/c1-2-31-24(30)28-9-5-19(6-10-28)26-23(29)20-16-25(20)7-11-27(12-8-25)17-18-3-4-21-22(15-18)33-14-13-32-21/h3-4,15,19-20H,2,5-14,16-17H2,1H3,(H,26,29)
• InChIKey: NHGIQOCPDUXMCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.48048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3516833
• LogD (pH = 7.4): 0.42236885
• Log P: 1.2707591
• 摩尔折射率: 123.9749 cm^3
• 极化性: 48.417934 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -4.63
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4