(1S,5R)-6-propyl-3-[3-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 709815
• 分子式: C18H21F3N2O2
• 平均质量: 354.3667496
• 单一同位素质量: 354.15551258
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O2/c1-2-8-23-15-7-6-13(17(23)25)10-22(11-15)16(24)12-4-3-5-14(9-12)18(19,20)21/h3-5,9,13,15H,2,6-8,10-11H2,1H3/t13-,15+/m0/s1
• InChIKey: PJVJLPIYRIAAFQ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-[3-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-[3-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-[3-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7860863
• LogD (pH = 7.4): 2.7860868
• Log P: 2.7860868
• 摩尔折射率: 87.7208 cm^3
• 极化性: 32.459084 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.72
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4