(1R,5R)-N-(3-chloro-4-fluorophenyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 761050
• 分子式: C15H19ClFN3O
• 平均质量: 311.7822632
• 单一同位素质量: 311.12006814
• SMILES: N1(C(=O)Nc2cc(c(cc2)F)Cl)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H19ClFN3O/c1-19-7-10-2-4-12(19)9-20(8-10)15(21)18-11-3-5-14(17)13(16)6-11/h3,5-6,10,12H,2,4,7-9H2,1H3,(H,18,21)/t10-,12-/m1/s1
• InChIKey: NKULTTUSFPMWPQ-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-(3-chloro-4-fluorophenyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N-(3-chloro-4-fluorophenyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N-(3-chloro-4-fluorophenyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.393606
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.3745499
• LogD (pH = 7.4): 1.379131
• Log P: 2.4887152
• 摩尔折射率: 82.2838 cm^3
• 极化性: 30.91128 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.89
• LOG S: -3.94
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 1