2-[(1S,5R)-6-[(4-chloro-3-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 633105
• 分子式: C18H25ClFN3O
• 平均质量: 353.8620032
• 单一同位素质量: 353.16701834
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C18H25ClFN3O/c1-21(2)18(24)12-22-8-14-3-5-15(11-22)23(10-14)9-13-4-6-16(19)17(20)7-13/h4,6-7,14-15H,3,5,8-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: KOMJSECUPUGLPD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(4-chloro-3-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[(4-chloro-3-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(4-chloro-3-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.53360647
• LogD (pH = 7.4): 1.2478511
• Log P: 2.1969879
• 摩尔折射率: 95.1936 cm^3
• 极化性: 36.7939 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.65
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4