(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 605173
• 分子式: C20H23F3N2O2
• 平均质量: 380.4040296
• 单一同位素质量: 380.17116265
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H23F3N2O2/c1-13(2)8-9-25-17-7-6-15(19(25)27)11-24(12-17)18(26)14-4-3-5-16(10-14)20(21,22)23/h3-5,8,10,15,17H,6-7,9,11-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: WOGMFOMXVHLLMK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-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): 3.268002
• LogD (pH = 7.4): 3.2680025
• Log P: 3.2680025
• 摩尔折射率: 97.5664 cm^3
• 极化性: 35.84389 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: 3.15
• LOG S: -4.66
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4