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

• ChemBase编号: 409798
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: N1(C(=O)CCn2nccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCn1cccn1
• InChI: InChI=1S/C20H25FN4O/c21-18-5-2-16(3-6-18)12-23-13-17-4-7-19(15-23)25(14-17)20(26)8-11-24-10-1-9-22-24/h1-3,5-6,9-10,17,19H,4,7-8,11-15H2/t17-,19+/m0/s1
• InChIKey: NFLXCNBNWQUIPX-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-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): -0.4542742
• LogD (pH = 7.4): 1.3129636
• Log P: 2.0408921
• 摩尔折射率: 110.0615 cm^3
• 极化性: 37.922485 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.69
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5