N-ethyl-N-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 696335
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: C(=O)(C1NCC2(C1)CCNCC2)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)C1NCC2(C1)CCNCC2)Cc1ccncc1
• InChI: InChI=1S/C17H26N4O/c1-2-21(12-14-3-7-18-8-4-14)16(22)15-11-17(13-20-15)5-9-19-10-6-17/h3-4,7-8,15,19-20H,2,5-6,9-13H2,1H3
• InChIKey: IYQMIFMCTDGKBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-ethyl-N-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-ethyl-N-(4-pyridinylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.5428195
• LogD (pH = 7.4): -5.1722255
• Log P: 0.009906192
• 摩尔折射率: 86.9841 cm^3
• 极化性: 34.328903 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -1.25
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4