2-methyl-N-[(4-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 518999
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(C(=O)NCc2nccc(c2)C)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1nccc(c1)C)CCNCC2
• InChI: InChI=1S/C17H26N4O/c1-13-3-6-19-14(9-13)11-20-16(22)15-10-17(12-21(15)2)4-7-18-8-5-17/h3,6,9,15,18H,4-5,7-8,10-12H2,1-2H3,(H,20,22)
• InChIKey: IPKRHSCBVITLHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(4-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 2-methyl-N-[(4-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 2-methyl-N-[(4-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.853932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.4314275
• LogD (pH = 7.4): -3.129856
• Log P: 0.40736338
• 摩尔折射率: 87.1525 cm^3
• 极化性: 34.25125 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -1.28
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 3