4,4,4-trifluoro-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

• ChemBase编号: 323779
• 分子式: C18H22F4N2O
• 平均质量: 358.3736928
• 单一同位素质量: 358.16682621
• SMILES: N1(C(=O)CCC(F)(F)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C18H22F4N2O/c19-15-4-1-13(2-5-15)9-23-10-14-3-6-16(12-23)24(11-14)17(25)7-8-18(20,21)22/h1-2,4-5,14,16H,3,6-12H2/t14-,16+/m0/s1
• InChIKey: IPMGOTFMSQUPFT-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(4,4,4-trifluorobutanoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5416787
• LogD (pH = 7.4): 2.3087835
• Log P: 3.0367107
• 摩尔折射率: 86.971 cm^3
• 极化性: 32.673714 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: 3.14
• LOG S: -4.5
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5