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

• ChemBase编号: 721401
• 分子式: C13H15ClFN3O
• 平均质量: 283.7291032
• 单一同位素质量: 283.08876802
• SMILES: N1(c2ncc(cc2F)Cl)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: Clc1cnc(c(c1)F)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C13H15ClFN3O/c1-17-10-3-2-8(13(17)19)6-18(7-10)12-11(15)4-9(14)5-16-12/h4-5,8,10H,2-3,6-7H2,1H3/t8-,10+/m0/s1
• InChIKey: YRKCASPLUYQHBS-WCBMZHEXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9623395
• LogD (pH = 7.4): 1.9624892
• Log P: 1.9624912
• 摩尔折射率: 71.2091 cm^3
• 极化性: 26.706493 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.4
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1