1-{6-hydroxy-4-[3-(pyrrolidin-1-yl)pyrazin-2-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 822741
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(N2CC(CN(C(=O)C)CC2)O)c(N2CCCC2)nccn1
• Canonical SMILES: OC1CN(CCN(C1)c1nccnc1N1CCCC1)C(=O)C
• InChI: InChI=1S/C15H23N5O2/c1-12(21)19-8-9-20(11-13(22)10-19)15-14(16-4-5-17-15)18-6-2-3-7-18/h4-5,13,22H,2-3,6-11H2,1H3
• InChIKey: CIHFTGBPQSBNRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-4-[3-(pyrrolidin-1-yl)pyrazin-2-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{6-hydroxy-4-[3-(pyrrolidin-1-yl)pyrazin-2-yl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-(3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.480517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20813237
• LogD (pH = 7.4): -0.20762631
• Log P: -0.20761982
• 摩尔折射率: 85.0532 cm^3
• 极化性: 31.485554 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.2
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2