8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-N-phenyl-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 365779
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1)Nc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c27-19-7-10-21(14-25(19)12-8-18-13-22-16-23-18)9-4-11-26(15-21)20(28)24-17-5-2-1-3-6-17/h1-3,5-6,13,16H,4,7-12,14-15H2,(H,22,23)(H,24,28)
• InChIKey: PMBLCZSFCMARMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-N-phenyl-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-N-phenyl-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-N-phenyl-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.931749
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.50068057
• LogD (pH = 7.4): 1.2376951
• Log P: 1.2897013
• 摩尔折射率: 108.1438 cm^3
• 极化性: 40.926315 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.88
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4