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

• ChemBase编号: 649170
• 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(CCc1ncccc1)C
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N(CCc1ccccn1)C
• InChI: InChI=1S/C17H26N4O/c1-21(11-5-14-4-2-3-8-19-14)16(22)15-12-17(13-20-15)6-9-18-10-7-17/h2-4,8,15,18,20H,5-7,9-13H2,1H3
• InChIKey: AJRNWXMMFVUEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-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): -6.5155725
• LogD (pH = 7.4): -5.2102866
• Log P: -0.028417137
• 摩尔折射率: 86.4127 cm^3
• 极化性: 34.33161 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: -0.36
• LOG S: -1.11
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4