(1R,5R)-6-[2-(2-chloro-6-fluorophenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 381762
• 分子式: C18H23ClFN3O2
• 平均质量: 367.8455232
• 单一同位素质量: 367.14628289
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Cc3c(F)cccc3Cl)C[C@H](C1)CC2
• Canonical SMILES: CN(C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C18H23ClFN3O2/c1-21(2)18(25)22-9-12-6-7-13(11-22)23(10-12)17(24)8-14-15(19)4-3-5-16(14)20/h3-5,12-13H,6-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: FYINJMDBDVHSED-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(2-chloro-6-fluorophenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[2-(2-chloro-6-fluorophenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(2-chloro-6-fluorophenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7560563
• LogD (pH = 7.4): 1.7560569
• Log P: 1.7560569
• 摩尔折射率: 94.6152 cm^3
• 极化性: 36.14024 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.77
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2