7-(cyclopropylmethyl)-N-(4-ethoxyphenyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 769309
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Nc2ccc(cc2)OCC)CC1
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C21H29N3O3/c1-2-27-18-8-6-17(7-9-18)22-20(26)24-13-11-21(15-24)10-3-12-23(19(21)25)14-16-4-5-16/h6-9,16H,2-5,10-15H2,1H3,(H,22,26)
• InChIKey: FHYKFJFYLOCSCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-N-(4-ethoxyphenyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-(cyclopropylmethyl)-N-(4-ethoxyphenyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 7-(cyclopropylmethyl)-N-(4-ethoxyphenyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.029693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2563844
• LogD (pH = 7.4): 2.2563856
• Log P: 2.2563858
• 摩尔折射率: 105.1578 cm^3
• 极化性: 39.99086 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.83
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5