2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase编号: 763764
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: n1c(ccn1C)NC(=O)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)CC(=O)Nc1ccn(n1)C
• InChI: InChI=1S/C16H26N6O2/c1-20-9-10-22(11-15(24)18-13-4-8-21(2)19-13)12-16(20)5-3-14(23)17-7-6-16/h4,8H,3,5-7,9-12H2,1-2H3,(H,17,23)(H,18,19,24)
• InChIKey: PNIJQEDXXZNLOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC传统名: 2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-(1-methylpyrazol-3-yl)acetamide
• 别名: 2-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-N-(1-methyl-1H-pyrazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.393381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6649213
• LogD (pH = 7.4): -1.9265223
• Log P: -0.73574686
• 摩尔折射率: 104.3311 cm^3
• 极化性: 35.031094 Å^3
• 极化表面积: 82.5 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: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.0
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 3