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

• ChemBase编号: 628938
• 分子式: C18H15F3N4
• 平均质量: 344.3337096
• 单一同位素质量: 344.12488116
• SMILES: c1(c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)C(F)(F)F)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C18H15F3N4/c19-18(20,21)10-3-1-2-9(6-10)15-12(8-22)17(23)25-14-7-11-4-5-13(24-11)16(14)15/h1-3,6,11,13,24H,4-5,7H2,(H2,23,25)/t11-,13+/m0/s1
• InChIKey: GFNLAGMZZVXVDN-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-[3-(trifluoromethyl)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-[3-(trifluoromethyl)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-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.510004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17065088
• LogD (pH = 7.4): 0.40915585
• Log P: 3.0556674
• 摩尔折射率: 88.6077 cm^3
• 极化性: 33.503517 Å^3
• 极化表面积: 74.73 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: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -3.88
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 2