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

• ChemBase编号: 314251
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: N1(C(=O)c2ncc(nc2)O)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C15H21N5O3/c1-19-6-7-20(14(23)11-8-18-13(22)9-17-11)10-15(19)3-2-12(21)16-5-4-15/h8-9H,2-7,10H2,1H3,(H,16,21)(H,18,22)
• InChIKey: XFCMDVMVDPYWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-hydroxypyrazine-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(5-hydroxypyrazine-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 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: 9.697308
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4523492
• LogD (pH = 7.4): -1.7737554
• Log P: -1.3478832
• 摩尔折射率: 83.3026 cm^3
• 极化性: 31.763117 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.26
• LOG S: -0.91
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 1