(1R,8S,11S)-3-(trifluoromethyl)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-11-amine

• ChemBase编号: 5755
• 分子式: C12H12F3N
• 平均质量: 227.2255896
• 单一同位素质量: 227.09218405
• SMILES: [C@@H]12c3c(c(ccc3)C(F)(F)F)[C@@H](CC1)[C@H]2N
• Canonical SMILES: N[C@@H]1[C@@H]2CC[C@H]1c1c2c(ccc1)C(F)(F)F
• InChI: InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2/t7-,8+,11-/m0/s1
• InChIKey: HHIJEPNAHYLKPE-RNSXUZJQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,8S,11S)-3-(trifluoromethyl)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-11-amine
• IUPAC传统名: (1R,8S,11S)-3-(trifluoromethyl)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-11-amine
• 别名: (1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine

登记号

• PubChem SID: 99444599; 160969182
• PubChem CID: 44176358; 46937127

理论计算性质

JChem

• Log P: 2.6313992
• 摩尔折射率: 55.3809 cm^3
• 极化性: 20.495176 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.38500297
• LogD (pH = 7.4): 0.21190205

ALOGPS 2.1

• LOG S: -2.7
• 溶解度: 4.51e-01 g/l
• Log P: 3.09

详细说明

DrugBank - DB08128

Drug information: experimental