1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 466165
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H30N4O2/c24-19(3-1-2-15-10-20-21-11-15)23-13-16-4-5-18(23)14-22(12-16)17-6-8-25-9-7-17/h10-11,16-18H,1-9,12-14H2,(H,20,21)/t16-,18+/m0/s1
• InChIKey: XOTHJILQKRIMIX-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: (1S*,5R*)-6-[4-(1H-pyrazol-4-yl)butanoyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.318208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5646796
• LogD (pH = 7.4): -1.2872211
• Log P: 0.8231168
• 摩尔折射率: 98.2176 cm^3
• 极化性: 37.846733 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.29
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5