8-(5-hydroxypyrazine-2-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 384129
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: N1(C(=O)c2ncc(nc2)O)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C19H24N6O3/c26-16-10-21-15(9-22-16)18(28)25-6-1-4-19(12-25)5-2-17(27)24(11-19)7-3-14-8-20-13-23-14/h8-10,13H,1-7,11-12H2,(H,20,23)(H,22,26)
• InChIKey: YJGKRWMDHYAPQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-hydroxypyrazine-2-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-hydroxypyrazine-2-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-hydroxypyrazin-2-yl)carbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• Log P: -1.33
• LOG S: -2.18
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 101.2911 cm^3
• 极化性: 38.485104 Å^3
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.695859
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3114735
• LogD (pH = 7.4): -0.5765918
• Log P: -0.52242553