4-(5-hydroxypyrazine-2-carbonyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 553805
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)c2ncc(nc2)O)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C18H25N5O3/c1-3-7-22-8-6-18(5-4-16(22)25)13-23(10-9-21(18)2)17(26)14-11-20-15(24)12-19-14/h3,11-12H,1,4-10,13H2,2H3,(H,20,24)
• InChIKey: AYXVQORCHSWXNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-hydroxypyrazine-2-carbonyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(5-hydroxypyrazine-2-carbonyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-[(5-hydroxy-2-pyrazinyl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 9.696021
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3099594
• LogD (pH = 7.4): -0.7076351
• Log P: -0.39295733
• 摩尔折射率: 97.362 cm^3
• 极化性: 37.00845 Å^3
• 极化表面积: 89.87 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: 6
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.81
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3