1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 707366
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CCn3nccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C20H24N4O2/c25-19(9-12-23-11-4-10-21-23)24-14-16-7-8-18(24)15-22(13-16)20(26)17-5-2-1-3-6-17/h1-6,10-11,16,18H,7-9,12-15H2/t16-,18+/m0/s1
• InChIKey: RCNMNEZZHLBFJG-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-benzoyl-6-[3-(1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2546507
• LogD (pH = 7.4): 1.2547842
• Log P: 1.2547859
• 摩尔折射率: 110.1742 cm^3
• 极化性: 37.736004 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.8
• LOG S: -2.45
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4