(1S,5R)-6-(3-fluoropyridine-4-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 464875
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: N1(C(=O)c2c(F)cncc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Fc1cnccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C19H21FN4O/c20-18-9-21-8-6-17(18)19(25)24-11-14-4-5-16(24)13-23(10-14)12-15-3-1-2-7-22-15/h1-3,6-9,14,16H,4-5,10-13H2/t14-,16+/m0/s1
• InChIKey: FRFQFMQXSWXMMR-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-fluoropyridine-4-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-fluoropyridine-4-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-fluoroisonicotinoyl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: -0.51
• LOG S: -1.26
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.10480438
• LogD (pH = 7.4): 1.1068634
• Log P: 1.2017461
• 摩尔折射率: 92.7943 cm^3
• 极化性: 35.42925 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0