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

• ChemBase编号: 620287
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1c(ccn1C)NC(=O)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)CC(=O)Nc1ccn(n1)C
• InChI: InChI=1S/C19H30N6O2/c1-4-9-25-11-8-19(7-5-18(25)27)15-24(13-12-22(19)2)14-17(26)20-16-6-10-23(3)21-16/h4,6,10H,1,5,7-9,11-15H2,2-3H3,(H,20,21,26)
• InChIKey: HDBHTSKOUJJYAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-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-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]-N-(1-methylpyrazol-3-yl)acetamide
• 别名: 2-(9-allyl-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: 11.393695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.540144
• LogD (pH = 7.4): -0.77157724
• Log P: 0.219179
• 摩尔折射率: 118.3905 cm^3
• 极化性: 40.295097 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.59
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 5