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

• ChemBase编号: 826816
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NCC)CCC2)Cc1ncccc1
• Canonical SMILES: CCNC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C18H26N4O2/c1-2-19-17(24)21-11-5-8-18(13-21)9-7-16(23)22(14-18)12-15-6-3-4-10-20-15/h3-4,6,10H,2,5,7-9,11-14H2,1H3,(H,19,24)
• InChIKey: OLUWPYGHFXLJCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.091785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2750388
• LogD (pH = 7.4): 0.2924981
• Log P: 0.29272568
• 摩尔折射率: 91.5229 cm^3
• 极化性: 35.47322 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: 0.81
• LOG S: -1.0
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3