(1R,5R)-6-propyl-N-[4-(trifluoromethoxy)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 325443
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: N1(C(=O)Nc2ccc(OC(F)(F)F)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C18H24F3N3O2/c1-2-9-23-10-13-3-6-15(23)12-24(11-13)17(25)22-14-4-7-16(8-5-14)26-18(19,20)21/h4-5,7-8,13,15H,2-3,6,9-12H2,1H3,(H,22,25)/t13-,15-/m1/s1
• InChIKey: VRHJXQLTPSXBFR-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.737737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.824901
• LogD (pH = 7.4): 2.3918867
• Log P: 4.0524106
• 摩尔折射率: 89.6055 cm^3
• 极化性: 34.779686 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.55
• LOG S: -4.94
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5