(1S,5R)-3-(5-chloro-3-fluoropyridin-2-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 415116
• 分子式: C18H18ClFN4O
• 平均质量: 360.8131232
• 单一同位素质量: 360.11531712
• SMILES: N1(C(=O)[C@@H]2CN(c3ncc(cc3F)Cl)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Clc1cnc(c(c1)F)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C18H18ClFN4O/c19-13-7-16(20)17(22-8-13)23-9-12-4-5-15(11-23)24(18(12)25)10-14-3-1-2-6-21-14/h1-3,6-8,12,15H,4-5,9-11H2/t12-,15+/m0/s1
• InChIKey: NMOITVCDNPPTPC-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-chloro-3-fluoropyridin-2-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-chloro-3-fluoropyridin-2-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5-chloro-3-fluoro-2-pyridinyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5329394
• LogD (pH = 7.4): 2.5505345
• Log P: 2.5507636
• 摩尔折射率: 93.1426 cm^3
• 极化性: 35.351536 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.82
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3