3-oxo-N-propyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 534528
• 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)CCN(C(=O)NCCC)CC2)Cc1ccncc1
• Canonical SMILES: CCCNC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C19H28N4O2/c1-2-9-21-18(25)22-12-7-19(8-13-22)6-3-17(24)23(15-19)14-16-4-10-20-11-5-16/h4-5,10-11H,2-3,6-9,12-15H2,1H3,(H,21,25)
• InChIKey: YOOYRGVSMADEKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-propyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 3-oxo-N-propyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 3-oxo-N-propyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.271718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46826458
• LogD (pH = 7.4): 0.5762491
• Log P: 0.5778687
• 摩尔折射率: 96.7231 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.45
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4