(1S,5R)-6-(cyclopropylmethyl)-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 771925
• 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(C[C@H]1CC2)Cc1cc(c(C(F)(F)F)cc1)F)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C19H22F4N2O/c20-17-7-13(3-6-16(17)19(21,22)23)8-24-10-14-4-5-15(11-24)25(18(14)26)9-12-1-2-12/h3,6-7,12,14-15H,1-2,4-5,8-11H2/t14-,15+/m0/s1
• InChIKey: MZHYSZCBPMITNP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[3-fluoro-4-(trifluoromethyl)benzyl]-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): 1.5322938
• LogD (pH = 7.4): 3.1477597
• Log P: 3.47344
• 摩尔折射率: 90.2775 cm^3
• 极化性: 33.772602 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.57
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5