(1R,9S)-5-amino-3-[2-(trifluoromethoxy)phenyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

• ChemBase编号: 544623
• 分子式: C18H15F3N4O
• 平均质量: 360.3331096
• 单一同位素质量: 360.11979578
• SMILES: c1(c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccccc1OC(F)(F)F)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C18H15F3N4O/c19-18(20,21)26-14-4-2-1-3-10(14)15-11(8-22)17(23)25-13-7-9-5-6-12(24-9)16(13)15/h1-4,9,12,24H,5-7H2,(H2,23,25)/t9-,12+/m0/s1
• InChIKey: SQPPVMGMZLRMAE-JOYOIKCWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-[2-(trifluoromethoxy)phenyl]-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2(7),3,5-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-3-[2-(trifluoromethoxy)phenyl]-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2(7),3,5-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-4-[2-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.427015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38339847
• LogD (pH = 7.4): 0.977147
• Log P: 3.6089303
• 摩尔折射率: 85.7043 cm^3
• 极化性: 34.24772 Å^3
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -3.77
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 3