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

• ChemBase编号: 323156
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NCCC)CCC2)CCc1ccccc1
• Canonical SMILES: CCCNC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-2-13-22-20(26)24-14-6-11-21(17-24)12-9-19(25)23(16-21)15-10-18-7-4-3-5-8-18/h3-5,7-8H,2,6,9-17H2,1H3,(H,22,26)
• InChIKey: OMTFNEQYUDHUGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430455
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2401087
• LogD (pH = 7.4): 2.2401097
• Log P: 2.24011
• 摩尔折射率: 103.481 cm^3
• 极化性: 40.04534 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5