3-oxo-N-phenyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 586397
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Nc1ccccc1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1)Nc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-20-8-9-22(17-26(20)16-18-5-4-12-23-15-18)10-13-25(14-11-22)21(28)24-19-6-2-1-3-7-19/h1-7,12,15H,8-11,13-14,16-17H2,(H,24,28)
• InChIKey: IOFLFYIXFVASPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-phenyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 3-oxo-N-phenyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 3-oxo-N-phenyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.424616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6438323
• LogD (pH = 7.4): 1.7150968
• Log P: 1.7161068
• 摩尔折射率: 109.0089 cm^3
• 极化性: 41.360874 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.26
• LOG S: -1.74
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3