(1S,5R)-3-(2-chloro-4-fluorobenzoyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 507083
• 分子式: C19H22ClFN2O2
• 平均质量: 364.8415832
• 单一同位素质量: 364.13538385
• SMILES: N1(C(=O)c2c(cc(cc2)F)Cl)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1Cl)F)C
• InChI: InChI=1S/C19H22ClFN2O2/c1-12(2)7-8-23-15-5-3-13(18(23)24)10-22(11-15)19(25)16-6-4-14(21)9-17(16)20/h4,6-7,9,13,15H,3,5,8,10-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: HDHFGIDHKPYMCC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-chloro-4-fluorobenzoyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-chloro-4-fluorobenzoyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-chloro-4-fluorobenzoyl)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1369004
• LogD (pH = 7.4): 3.1369007
• Log P: 3.1369007
• 摩尔折射率: 96.6139 cm^3
• 极化性: 36.372738 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.41
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3