N-cyclohexyl-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide

• ChemBase编号: 392299
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: C(=O)(N1CCC2(C(CNCC2)CO)CC1)NC1CCCCC1
• Canonical SMILES: OCC1CNCCC21CCN(CC2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C17H31N3O2/c21-13-14-12-18-9-6-17(14)7-10-20(11-8-17)16(22)19-15-4-2-1-3-5-15/h14-15,18,21H,1-13H2,(H,19,22)
• InChIKey: LMOZIMSTXODPNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide
• IUPAC传统名: N-cyclohexyl-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide
• 别名: N-cyclohexyl-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.171411
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.8434844
• LogD (pH = 7.4): -2.1167133
• Log P: 0.3738039
• 摩尔折射率: 87.5443 cm^3
• 极化性: 34.347645 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.27
• LOG S: -2.54
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2