2-(cyclopropylamino)-1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 719289
• 分子式: C13H22N6O2
• 平均质量: 294.35278
• 单一同位素质量: 294.18042397
• SMILES: N1(C(=O)CNC2CC2)CC(CN(Cc2nn[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CNC1CC1)Cc1c[nH]nn1
• InChI: InChI=1S/C13H22N6O2/c20-12-8-18(7-11-5-15-17-16-11)3-4-19(9-12)13(21)6-14-10-1-2-10/h5,10,12,14,20H,1-4,6-9H2,(H,15,16,17)
• InChIKey: JJFYRLYDLZFPHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylamino)-1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(cyclopropylamino)-1-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(N-cyclopropylglycyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 9.015168
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.9555864
• LogD (pH = 7.4): -2.8876417
• Log P: -2.1969545
• 摩尔折射率: 77.7522 cm^3
• 极化性: 29.992954 Å^3
• 极化表面积: 97.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.56
• LOG S: -1.32
• 极化表面积: 97.38 Å^2
• 可自由旋转的化学键: 5