N,N-dimethyl-2-[(1S,5R)-6-{[3-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 537319
• 分子式: C19H26F3N3O
• 平均质量: 369.4244496
• 单一同位素质量: 369.20279713
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H26F3N3O/c1-23(2)18(26)13-24-9-15-6-7-17(12-24)25(11-15)10-14-4-3-5-16(8-14)19(20,21)22/h3-5,8,15,17H,6-7,9-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: WLQNIZROIFJJQJ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-{[3-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-{[3-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[3-(trifluoromethyl)benzyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4856793
• LogD (pH = 7.4): 1.3000947
• Log P: 2.3280897
• 摩尔折射率: 96.1461 cm^3
• 极化性: 36.228245 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.61
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5