2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 862397
• 分子式: C20H29FN4O
• 平均质量: 360.4688632
• 单一同位素质量: 360.23253979
• SMILES: N1(CC(=O)N2CCNCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC(=O)N1CCNCC1
• InChI: InChI=1S/C20H29FN4O/c21-18-4-1-16(2-5-18)11-23-12-17-3-6-19(14-23)25(13-17)15-20(26)24-9-7-22-8-10-24/h1-2,4-5,17,19,22H,3,6-15H2/t17-,19+/m0/s1
• InChIKey: UOGOXBUYFNQRLP-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(piperazin-1-yl)ethanone
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(2-oxo-2-piperazin-1-ylethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1651263
• LogD (pH = 7.4): -0.6732514
• Log P: 1.0570147
• 摩尔折射率: 101.1442 cm^3
• 极化性: 39.36149 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.08
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4