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

• ChemBase编号: 664240
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(Cc1nc3c([nH]1)cccc3)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H33N5O3/c1-2-32-23(31)29-11-7-17(8-12-29)25-22(30)18-15-24(18)9-13-28(14-10-24)16-21-26-19-5-3-4-6-20(19)27-21/h3-6,17-18H,2,7-16H2,1H3,(H,25,30)(H,26,27)
• InChIKey: WCSPZNREZLYODX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 48.398075 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.480426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6577428
• LogD (pH = 7.4): 0.8721434
• Log P: 1.1170511
• 摩尔折射率: 121.255 cm^3

Provided by Chembridge

• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -4.72