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

• ChemBase编号: 845595
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)Cc3ccc(F)cc3)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H22FN3O2/c22-18-4-1-15(2-5-18)11-20(26)25-13-16-3-6-19(25)14-24(12-16)21(27)17-7-9-23-10-8-17/h1-2,4-5,7-10,16,19H,3,6,11-14H2/t16-,19+/m0/s1
• InChIKey: TXSCKUAMFWYVKS-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(4-fluorophenyl)acetyl]-3-isonicotinoyl-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): 1.6718577
• LogD (pH = 7.4): 1.6746716
• Log P: 1.6747077
• 摩尔折射率: 99.8539 cm^3
• 极化性: 37.860207 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.77
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3