N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 585220
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C(=O)(C1NCC2(C1)CCNCC2)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)C1NCC2(C1)CCNCC2)C
• InChI: InChI=1S/C18H28N4O/c1-3-14-4-5-15(20-11-14)12-22(2)17(23)16-10-18(13-21-16)6-8-19-9-7-18/h4-5,11,16,19,21H,3,6-10,12-13H2,1-2H3
• InChIKey: KOAIWIOMLINPET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-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): -5.799439
• LogD (pH = 7.4): -4.488936
• Log P: 0.6925602
• 摩尔折射率: 91.3555 cm^3
• 极化性: 36.09482 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: 0.27
• LOG S: -1.75
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4