N-(5-cyclopentaneamido-2-methylphenyl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase编号: 345770
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(N1CCC2(OCC2)CC1)Nc1cc(NC(=O)C2CCCC2)ccc1C
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(c(c1)NC(=O)N1CCC2(CC1)CCO2)C
• InChI: InChI=1S/C21H29N3O3/c1-15-6-7-17(22-19(25)16-4-2-3-5-16)14-18(15)23-20(26)24-11-8-21(9-12-24)10-13-27-21/h6-7,14,16H,2-5,8-13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: YMMJEQHONCMUSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-cyclopentaneamido-2-methylphenyl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC传统名: N-(5-cyclopentaneamido-2-methylphenyl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide
• 别名: N-{5-[(cyclopentylcarbonyl)amino]-2-methylphenyl}-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.230333
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5182176
• LogD (pH = 7.4): 2.518217
• Log P: 2.5182178
• 摩尔折射率: 107.158 cm^3
• 极化性: 39.919327 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.9
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3