5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-1,2,4-triazol-3-amine

• ChemBase编号: 596714
• 分子式: C11H18N6O
• 平均质量: 250.30022
• 单一同位素质量: 250.15420923
• SMILES: c1(nc(n[nH]1)N)C(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1[nH]nc(n1)N
• InChI: InChI=1S/C11H18N6O/c1-16-7-2-3-8(16)6-17(5-4-7)10(18)9-13-11(12)15-14-9/h7-8H,2-6H2,1H3,(H3,12,13,14,15)/t7-,8+/m0/s1
• InChIKey: MVDRURZNIDVRFS-JGVFFNPUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-1,2,4-triazol-3-amine
• IUPAC传统名: 5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-1,2,4-triazol-3-amine
• 别名: 5-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}-1H-1,2,4-triazol-3-amine

理论计算性质

JChem

• Acid pKa: 7.6207886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3381906
• LogD (pH = 7.4): -1.761134
• Log P: -1.5216452
• 摩尔折射率: 69.7118 cm^3
• 极化性: 25.096666 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.13
• LOG S: -1.37
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 1