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

• ChemBase编号: 413330
• 分子式: C19H22ClFN2O2
• 平均质量: 364.8415832
• 单一同位素质量: 364.13538385
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(c(cc3)F)Cl)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)F)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H22ClFN2O2/c20-16-8-13(5-7-17(16)21)18(24)22-10-14-4-6-15(11-22)23(19(14)25)9-12-2-1-3-12/h5,7-8,12,14-15H,1-4,6,9-11H2/t14-,15+/m0/s1
• InChIKey: RNSQEXFJDQTBRY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-chloro-4-fluorobenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-chloro-4-fluorobenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-chloro-4-fluorobenzoyl)-6-(cyclobutylmethyl)-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): 3.0008
• LogD (pH = 7.4): 3.0008006
• Log P: 3.0008006
• 摩尔折射率: 94.0387 cm^3
• 极化性: 35.91432 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: 2.74
• LOG S: -4.2
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3