9-oxo-N-propyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 566551
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NCCC)CCC2)Cc1cnccc1
• Canonical SMILES: CCCNC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C19H28N4O2/c1-2-9-21-18(25)22-11-4-7-19(14-22)8-6-17(24)23(15-19)13-16-5-3-10-20-12-16/h3,5,10,12H,2,4,6-9,11,13-15H2,1H3,(H,21,25)
• InChIKey: NZPFITJFHKHQQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-oxo-N-propyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: 9-oxo-N-propyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: 9-oxo-N-propyl-8-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.20066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6615008
• LogD (pH = 7.4): 0.7327665
• Log P: 0.73377615
• 摩尔折射率: 96.5691 cm^3
• 极化性: 37.310528 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.34
• LOG S: -1.56
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4