(2R,4R)-N-(4-fluorophenyl)-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide

• ChemBase编号: 190708
• 分子式: C17H20FN3OS
• 平均质量: 333.4236032
• 单一同位素质量: 333.1311115
• SMILES: N1(C2(C([C@H]3C([C@@H]3C2)(C)C)C(=N1)C)O)C(=S)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NC(=S)N1N=C(C2C1(O)C[C@@H]1[C@@H]2C1(C)C)C
• InChI: InChI=1S/C17H20FN3OS/c1-9-13-14-12(16(14,2)3)8-17(13,22)21(20-9)15(23)19-11-6-4-10(18)5-7-11/h4-7,12-14,22H,8H2,1-3H3,(H,19,23)/t12-,13?,14-,17?/m1/s1
• InChIKey: NBEDDHCHYMEBLM-SMOJQAGNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-N-(4-fluorophenyl)-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-ene-7-carbothioamide
• IUPAC传统名: (2R,4R)-N-(4-fluorophenyl)-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-ene-7-carbothioamide

登记号

• PubChem SID: 164246618
• PubChem CID: 16397581

理论计算性质

• Acid pKa: 9.201723
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.484467
• LogD (pH = 7.4): 3.478101
• Log P: 3.4845624
• 摩尔折射率: 92.5044 cm^3
• 极化性: 35.1152 Å^3
• 极化表面积: 47.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds