1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 854801
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(C(=O)CCCc2c[nH]nc2)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)CCCc1c[nH]nc1
• InChI: InChI=1S/C14H22N4O/c19-14(3-1-2-11-8-16-17-9-11)18-12-4-5-13(18)10-15-7-6-12/h8-9,12-13,15H,1-7,10H2,(H,16,17)/t12-,13+/m1/s1
• InChIKey: RVZCRELAFNCFED-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: (1S*,6R*)-9-[4-(1H-pyrazol-4-yl)butanoyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 14.318201
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.433388
• LogD (pH = 7.4): -0.8359688
• Log P: 0.49408793
• 摩尔折射率: 74.3728 cm^3
• 极化性: 28.671865 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 0.75
• LOG S: -1.75
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4