9-oxo-N-(propan-2-yl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 534564
• 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)NC(C)C)CCC2)Cc1ccncc1
• Canonical SMILES: CC(NC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C19H28N4O2/c1-15(2)21-18(25)22-11-3-7-19(13-22)8-4-17(24)23(14-19)12-16-5-9-20-10-6-16/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3,(H,21,25)
• InChIKey: WSTPZGJGYWUTQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-oxo-N-(propan-2-yl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-isopropyl-9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: N-isopropyl-9-oxo-8-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.105371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5182242
• LogD (pH = 7.4): 0.6262092
• Log P: 0.62782884
• 摩尔折射率: 96.4639 cm^3
• 极化性: 37.310276 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: 1.16
• LOG S: -1.4
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3