(1S,5R)-6-(cyclopropylmethyl)-3-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 630275
• 分子式: C19H22F4N2O
• 平均质量: 370.3843928
• 单一同位素质量: 370.16682621
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(C(F)(F)F)ccc(c3)F)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)C(F)(F)F
• InChI: InChI=1S/C19H22F4N2O/c20-15-4-6-17(19(21,22)23)14(7-15)10-24-9-13-3-5-16(11-24)25(18(13)26)8-12-1-2-12/h4,6-7,12-13,16H,1-3,5,8-11H2/t13-,16+/m0/s1
• InChIKey: BSOLXZUWXNCIOR-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[5-fluoro-2-(trifluoromethyl)benzyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• LogD (pH = 7.4): 3.3595867
• Log P: 3.47344
• 摩尔折射率: 90.2775 cm^3
• 极化性: 33.77302 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0819185

Provided by Chembridge

• Log P: 3.21
• LOG S: -4.64
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0