2-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carboxamide

• ChemBase编号: 722888
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC=C)c(C(=O)N)cccn1
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H27N5O2/c1-3-10-23-11-8-19(7-6-16(23)25)14-24(13-12-22(19)2)18-15(17(20)26)5-4-9-21-18/h3-5,9H,1,6-8,10-14H2,2H3,(H2,20,26)
• InChIKey: SNPXAQVNAUNPQM-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]pyridine-3-carboxamide
• IUPAC传统名: 2-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carboxamide
• 别名: 2-(9-allyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.741726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1928086
• LogD (pH = 7.4): -0.40930158
• Log P: 0.40312183
• 摩尔折射率: 102.5452 cm^3
• 极化性: 38.39023 Å^3
• 极化表面积: 82.77 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: 1
• Log P: 0.92
• LOG S: -2.59
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4