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

• ChemBase编号: 548631
• 分子式: C19H24F4N2
• 平均质量: 356.4008728
• 单一同位素质量: 356.18756166
• SMILES: c1(C(F)(F)F)c(c(CN2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)ccc1)F
• Canonical SMILES: Fc1c(cccc1C(F)(F)F)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H24F4N2/c20-18-15(2-1-3-17(18)19(21,22)23)11-24-8-14-6-7-16(12-24)25(10-14)9-13-4-5-13/h1-3,13-14,16H,4-12H2/t14-,16+/m0/s1
• InChIKey: UUYYGZADUYPRHR-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[2-fluoro-3-(trifluoromethyl)benzyl]-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): 0.67623204
• LogD (pH = 7.4): 2.6301453
• Log P: 4.132976
• 摩尔折射率: 90.6043 cm^3
• 极化性: 33.982635 Å^3
• 极化表面积: 6.48 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: 3.63
• LOG S: -3.89
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5