2-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 330997
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C12(N(CCN(C1)CC(=O)NCc1ncccc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: O=C(CN1CCN(C2(C1)CCC(=O)N(CC2)C)C)NCc1ccccn1
• InChI: InChI=1S/C19H29N5O2/c1-22-10-8-19(7-6-18(22)26)15-24(12-11-23(19)2)14-17(25)21-13-16-5-3-4-9-20-16/h3-5,9H,6-8,10-15H2,1-2H3,(H,21,25)
• InChIKey: YRQCTGHEMSCXJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.871095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7852995
• LogD (pH = 7.4): -2.0042286
• Log P: -0.96368426
• 摩尔折射率: 100.386 cm^3
• 极化性: 39.22579 Å^3
• 极化表面积: 68.78 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: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -1.4
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4