6-(4-cyclopentyl-6-hydroxy-1,4-diazepan-1-yl)pyrazine-2-carboxylic acid

• ChemBase编号: 596776
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: n1c(C(=O)O)cncc1N1CC(CN(CC1)C1CCCC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1cncc(n1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C15H22N4O3/c20-12-9-18(11-3-1-2-4-11)5-6-19(10-12)14-8-16-7-13(17-14)15(21)22/h7-8,11-12,20H,1-6,9-10H2,(H,21,22)
• InChIKey: NQZFJRMKIRKQLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-cyclopentyl-6-hydroxy-1,4-diazepan-1-yl)pyrazine-2-carboxylic acid
• IUPAC传统名: 6-(4-cyclopentyl-6-hydroxy-1,4-diazepan-1-yl)pyrazine-2-carboxylic acid
• 别名: 6-(4-cyclopentyl-6-hydroxy-1,4-diazepan-1-yl)pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.052676
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8838328
• LogD (pH = 7.4): -1.883094
• Log P: -1.875573
• 摩尔折射率: 81.7963 cm^3
• 极化性: 31.16977 Å^3
• 极化表面积: 89.79 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: 2
• Log P: -0.01
• LOG S: -1.43
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 3