1-(cyclobutylmethyl)-4-(pyrazin-2-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 625276
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(CC(C(=O)O)CN(CC2CCC2)CC1)c1nccnc1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)c1nccnc1)CC1CCC1
• InChI: InChI=1S/C15H22N4O2/c20-15(21)13-10-18(9-12-2-1-3-12)6-7-19(11-13)14-8-16-4-5-17-14/h4-5,8,12-13H,1-3,6-7,9-11H2,(H,20,21)
• InChIKey: IQRBCRHMFJYKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-4-(pyrazin-2-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(cyclobutylmethyl)-4-(pyrazin-2-yl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(cyclobutylmethyl)-4-pyrazin-2-yl-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.191018
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7522373
• LogD (pH = 7.4): -1.7533246
• Log P: -1.7511078
• 摩尔折射率: 79.9203 cm^3
• 极化性: 30.533482 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.46
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4