1-{6-hydroxy-4-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 335564
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: c1(nc(N2CC(CN(C(=O)C)CC2)O)cnc1)C(=O)N1CCOCC1
• Canonical SMILES: OC1CN(CCN(C1)c1cncc(n1)C(=O)N1CCOCC1)C(=O)C
• InChI: InChI=1S/C16H23N5O4/c1-12(22)20-2-3-21(11-13(23)10-20)15-9-17-8-14(18-15)16(24)19-4-6-25-7-5-19/h8-9,13,23H,2-7,10-11H2,1H3
• InChIKey: FNXVBRFCCYFGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-4-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{6-hydroxy-4-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[6-(morpholin-4-ylcarbonyl)pyrazin-2-yl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.4805975
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8505772
• LogD (pH = 7.4): -1.8505764
• Log P: -1.8505764
• 摩尔折射率: 90.3444 cm^3
• 极化性: 33.972675 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.67
• LOG S: -0.78
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 2